Showing papers on "Dipole published in 1996"
TL;DR: In this article, the authors compared mobilities calculated using the hard sphere projection approximation for a range of fullerenes (C20−C240) to those determined from trajectory calculations with a more realistic He−fullerene potential.
Abstract: In a number of recent studies, information about the structure of large polyatomic ions has been deduced from gas phase ion mobility measurements by comparing mobilities measured in helium to those estimated for assumed geometries using a hard sphere projection approximation. To examine the validity of this approach, we have compared mobilities calculated using the hard sphere projection approximation for a range of fullerenes (C20−C240) to those determined from trajectory calculations with a more realistic He−fullerene potential. The He−fullerene potential we have employed, a sum of two-body 6-12 interactions plus a sum of ion-induced dipole interactions, was calibrated using the measured mobility of C60+ in helium over an 80−380 K temperature range. For the systems studied, the long-range interactions between the ion and buffer gas have a small, less than 10%, effect on the calculated mobility at room temperature. However, the effects are not insignificant, and in many cases it will be necessary to cons...
925 citations
TL;DR: In this article, the authors studied the dipole response of atomic clusters by solving the equations of the time-dependent local density approximation in real-time and showed that pseudopotential effects are strong in lithium and act to broaden the Mie resonance and give it a substantial redshift.
Abstract: We study the dipole response of atomic clusters by solving the equations of the time-dependent local-density approximation in real time. The method appears to be more efficient than matrix or Green's function methods for large clusters modeled with realistic ionic pseudopotentials. As applications of the method, we exhibit results for sodium and lithium clusters and for ${\mathrm{C}}_{60}$ molecules. The calculated Mie resonance in ${\mathrm{Na}}_{147}$ is practically identical to that obtained in the jellium approximation, leaving the origin of the redshift unresolved. The pseudopotential effects are strong in lithium and act to broaden the Mie resonance and give it a substantial redshift, confirming earlier studies. There is also a large broadening due to Landau damping in the calculated ${\mathrm{C}}_{60}$ response, again confirming earlier studies. \textcopyright{} 1996 The American Physical Society.
731 citations
TL;DR: 1D atom traps, such as radially tightly confining magnetictraps or optical dipole traps, are promising for studying BEC and a transition temperature lower than in the thermodynamic limit is proposed.
Abstract: Bose-Einstein condensation (BEC) of an ideal gas is investigated for a finite number of particles. In three dimensions, we find a transition temperature which is lower than in the thermodynamic limit. Lowering the dimension increases the transition temperature and is therefore favorable for BEC. This is in contrast to the standard result obtained in the thermodynamic limit which states that BEC is not possible in, e.g., a one-dimensional (1D) harmonic potential. As a result, 1D atom traps, such as radially tightly confining magnetic traps or optical dipole traps, are promising for studying BEC. \textcopyright{} 1996 The American Physical Society.
439 citations
TL;DR: Considerable dataestablishing a relationship between carrier mobilities and group dipole moments of molecular constituents support the view of charge-dipole interactions as the source of en-ergetic disorder in these systems.
Abstract: Using the general result that the mobility $\ensuremath{\mu}$ of charge carriers driven in a spatially correlated random potential by an electric field $E$ can be expressed in terms of the Laplace transform of a particular correlation function related to the random potential, we demonstrate that the exponential dependence of $\ensuremath{\mu}$ on $\sqrt{E}$ universally observed in molecularly doped polymers arises naturally from the interaction of charge carriers with randomly distributed permanent dipoles.
431 citations
TL;DR: In this paper, the authors used far-field microscopy to measure the room-temperature optical properties of single dye molecules located on a polymer-air interface, and found that the lifetime dependence on dipole orientation was a consequence of the electromagnetic boundary conditions on the fluorescent radiation at the polymer air interface.
Abstract: Far-field microscopy was used to noninvasively measure the room-temperature optical properties of single dye molecules located on a polymer-air interface. Shifts in the fluorescence spectrum, due to perturbation by the locally varying molecular environment, and the orientation of the transition dipole moment were correlated to variation in the excited-state lifetime. The lifetime dependence on spectral shift is argued to result from the frequency dependence of the spontaneous emission rate; the lifetime dependence on dipole orientation was found to be a consequence of the electromagnetic boundary conditions on the fluorescent radiation at the polymer-air interface.
416 citations
TL;DR: In this article, the symmetry aspects of the crystal field and the parametrization of the energy level scheme are discussed and the determination of phenomenological crystal-field parameters is described.
Abstract: Publisher Summary This chapter describes the symmetry aspects of the crystal field and the parametrization of the energy level scheme. It provides an overview of the experimental data of trivalent lanthanide ions doped into crystalline host matrices. The selection rules for induced electric dipole (ED) and magnetic dipole (MD) transitions for systems with even or odd numbers of f electrons in different site symmetries are presented. Methods for the assignment of crystal-field levels are discussed and the determination of phenomenological crystal-field parameters is described. Such a set of crystal-field parameters in combination with a suitable set of free-ion parameters allows calculating crystal-field energy levels and reconstructing the energy diagram of the 4fn configuration. In this way, it is not only possible to check the validity of the crystal-field model but also to get information about energy levels, which cannot be detected experimentally.
412 citations
TL;DR: In this paper, a simple broadband radiofrequency pulse sequence for the excitation of multiple-quantum coherences in the presence of fast magic-angle spinning is introduced, which is robust and insensitive to off-resonance effects, to isotropic chemical shifts, and to chemical-shift anisotropies.
398 citations
TL;DR: In this article, the authors introduce fractional-order multipoles of electric-charge densities and show that such multipoles effectively behave as intermediate sources bridging the gap between the cases of integer-order point multipoles such as point monopoles, point dipoles, and point quadrupoles, etc.
Abstract: Using the concept and tools of fractional calculus, we introduce a definition for "fractional-order" multipoles of electric-charge densities, and we show that as far as their scalar potential distributions are concerned, such fractional-order multipoles effectively behave as "intermediate" sources bridging the gap between the cases of integer-order point multipoles such as point monopoles, point dipoles, point quadrupoles, etc. This technique, which involves fractional differentiation or integration of the Dirac delta function, provides a tool for formulating an electric source distribution whose potential functions can be obtained by using fractional differentiation or integration of potentials of integer-order point-multipoles of lower or higher orders. As illustrative examples, the cases of three-dimensional (point source) and two-dimensional (line source) problems in electrostatics are treated in detail, and an extension to the time-harmonic case is also addressed. In the three-dimensional electrostatic example, we suggest an electric-charge distribution which can be regarded as an "intermediate" case between cases of the electric-point monopole (point charge) and the electric-point dipole (point dipole), and we present its electrostatic potential which behaves as r/sup -(1+/spl alpha/)/P/sub /spl alpha//(-cos/spl theta/) where 0
342 citations
TL;DR: The study observed and made unambiguous distinctions between abrupt photophysical events of single molecules: a rotational jump of a single dipole, a transition to a dark state (reversible and irreversible photobleaching), and a spectral jump.
Abstract: We observed and made unambiguous distinctions between abrupt photophysical events of single molecules: a rotational jump of a single dipole, a transition to a dark state (reversible and irreversible photobleaching), and a spectral jump. The study was performed in the far field by modulating the excitation polarization and monitoring the fluorescence in time. This technique also allowed us to measure the in-plane dipole orientation of stationary single molecular dipoles with subdegree accuracy and to resolve desorption and readsorption of fluorophores from and onto a glass surface. In one case, clear evidence was obtained for rapid rotation of the dipole after a desorption process. {copyright} {ital 1996 The American Physical Society.}
337 citations
TL;DR: In this article, the systematics and fragmentation of the M1 Scissors Mode in even-even rare earth and actinide nuclei, its deformation dependence and saturation behavior, the existence of the Scissors mode in odd deformed nuclei and 2 + ⊗ 3 − two-phonon E1 excitations in N =82 isotones and Z =50 isotopes.
314 citations
TL;DR: One-bond 1JNH couplings have been measured in 15N-enriched human ubiquitin and range from 91.1 to 95.6 Hz as discussed by the authors, using two different methods and at 1H frequencies of 360, 500, and 600 MHz.
Abstract: One-bond 1JNH couplings have been measured in 15N-enriched human ubiquitin and range from 91.1 to 95.6 Hz. Measurements have been carried out using two different methods and at 1H frequencies of 360, 500, and 600 MHz. The best method yields a precision of ca 0.02 Hz, and permits reliable measurement of the small changes (<0.3 Hz) in 1JNH splitting that occur when the magnetic field strength is increased from 8.5 to 14 T. The dependence of the 1JNH splittings on the strength of the static magnetic field originates from two sources: a dynamic frequency shift caused by interference of the 15N chemical shift anisotropy and the 15N−1H dipolar coupling relaxation mechanisms, and a dipolar contribution caused by a small degree of alignment resulting from the anisotropic magnetic susceptibility of the diamagnetic protein. Best fitting of the measured data yields an orientation-independent decrease of 0.11 Hz in the 1JNH splittings at 600 MHz relative to 360 MHz, in perfect agreement with theoretical predictions ...
TL;DR: In this paper, both polarizable and nonpolarizable potential models for both water and chloride are used to address the issue of surface vs interior solvation of the chloride ion in Cl(H2O)n-clusters, for n up to 255.
Abstract: Polarizable and nonpolarizable potential models for both water and chloride are used to address the issue of surface vs interior solvation of the chloride ion in Cl(H2O)n- clusters, for n up to 255. We find that, even for the largest clusters, simulations with polarizable water models show that the chloride ion is preferentially solvated near the surface of the cluster. This behavior is not observed with a nonpolarizable model. The many-body effects are not directly responsible for this solvation behavior; polarizability appears to be important primarily for its role in facilitating a larger average dipole moment on the water model. Polarizability on the chloride ion is not found to have a substantial effect on the structure of the clusters.
TL;DR: It is shown that ultrasharp spectral lines, with widths 2orders of magnitude below the natural width, may be produced in the resonance fluorescence of a V-type three-level atom excited by a single-mode laser field when the dipole moments are nearly parallel.
Abstract: We show that ultrasharp spectral lines, with widths 2 orders of magnitude below the natural width, may be produced in the resonance fluorescence of a V-type three-level atom excited by a single-mode laser field when the dipole moments are nearly parallel. The smaller the splitting of the excited doublet, the narrower the line. This effect is due to quantum interference between the two transition pathways.
TL;DR: In this paper, the cross section for X-ray resonant exchange scattering is reformulated in terms of linear polarization states perpendicular and parallel to the scattering plane, a basis particularly well suited to synchrotron Xray diffraction experiments.
Abstract: The cross section for X-ray resonant exchange scattering is reformulated in terms of linear polarization states perpendicular and parallel to the scattering plane, a basis particularly well suited to synchrotron X-ray diffraction experiments. The explicit polarization dependence of the terms is calculated for the electric dipole and quadrupole contributions. This expression, in turn, is rewritten in an orthonormal basis to highlight the dependence of the cross section on each component of the magnetic moment. This has the benefit of providing an empirically useful expression for the cross section. Diffraction patterns from a few simple magnetic structures are calculated. Finally, the correlation function measured at each resonant harmonic is derived.
TL;DR: In this paper, a general algorithm for calculating arbitrary jet cross sections in arbitrary scattering processes to next-to-leading accuracy in perturbative QCD is presented, based on the subtraction method.
Abstract: We present a new general algorithm for calculating arbitrary jet cross sections in arbitrary scattering processes to next-to-leading accuracy in perturbative QCD. The algorithm is based on the subtraction method. The key ingredients are new factorization formulae, called dipole formulae, which implement in a Lorentz covariant way both the usual soft and collinear approximations, smoothly interpolating the two. The corresponding dipole phase space obeys exact factorization, so that the dipole contributions to the cross section can be exactly integrated analytically over the whole of phase space. We obtain explicit analytic results for any jet observable in any scattering or fragmentation process in lepton, lepton-hadron or hadron-hadron collisions. All the analytical formulae necessary to construct a numerical program for next-to-leading order QCD calculations are provided. The algorithm is straightforwardly implementable in general purpose Monte Carlo programs.
TL;DR: In this article, the second harmonic generation (SHG) is reported from the surfaces of centrosymmetric particles in bulk isotropic solution. But this condition is not satisfied for micron-size particles, and accordingly they have observed a strong SHG signal from various particles of this length scale.
TL;DR: In this paper, the exact time evolution for a variety of pulse sequences is calculated using a density matrix treatment that explicitly removes two fundamental assumptions of the standard theory, including the dipolar interaction between spins in solution (which is only partially averaged away by diffusion) and completely removes the high temperature approximation to the equilibrium density matrix.
Abstract: Experimental observation of anomalous intermolecular cross‐peaks in two‐dimensional solution NMR spectra have attracted significant recent attention. Extremely simple pulse sequences on extremely simple samples with large equilibrium magnetization give resonances in the indirectly detected dimension which are simply impossible in the conventional density matrix framework of NMR. Here we extend a recently proposed density matrix treatment [Science 262, 2005 (1993)] to calculate the exact time evolution for a variety of pulse sequences. This density matrix treatment explicitly removes two fundamental assumptions of the standard theory—it includes the dipolar interaction between spins in solution (which is only partially averaged away by diffusion) and completely removes the high temperature approximation to the equilibrium density matrix [exp(−βH)≊1−βH]. We compare this quantum mechanical treatment to a corrected classical model, which modifies the dipolar demagnetizing field formulation to account for the ...
TL;DR: The ground state dipole-bound anions as mentioned in this paper are fragile molecular species which excess electrons are almost entirely located in a very diffuse orbital outside the molecular frame, and they can be created by attachment of very low energy electrons to polar molecules or small clusters which dipole moments are larger than a practical critical value.
Abstract: Ground-state dipole-bound anions are fragile molecular species which excess electrons are almost entirely located in a very diffuse orbital outside the molecular frame. They can be created by attachment of very low energy electrons to polar molecules or small clusters which dipole moments are larger than a practical critical value of 2.5 D. They present analogies with Rydberg atoms and their geometrical structures are nearly identical to those of their neutral parents. Experimentally, dipole-binding of electrons to polar systems is a non-perturbative and reversible ionization process, in contrast with conventional valence-binding. Examples of applications such as mass-spectrometric isomer selection of clusters or determination of electron attachment properties of isolated nucleic acid bases are given.
TL;DR: The observations suggest that the orientation of a donor-acceptor pair with respect to the molecular electric field generated by the helix dipole of a peptide affects the electron transfer rates in the expected manner.
Abstract: In this work, we have investigated the effect of the position of probe chromophores relative to the direction of the electric field generated by the helix on the rate of intramolecular electron transfer reactions. Helical oligopeptides 1 and 2 with pendant electron donor (D) and acceptor (A) chromophores differ only by the positional reversal of the donor-acceptor (DA) pair along the dipolar helix. Hence we anticipate that the alignment of the electric field in 1 against the direction of photoinduced electron transfer should induce a faster rate of electron transfer in 1 than in 2. Our observations suggest that the orientation of a donor-acceptor pair with respect to the molecular electric field generated by the helix dipole of a peptide affects the electron transfer rates in the expected manner. 21 refs., 1 fig., 1 tab.
TL;DR: In this article, the infrared spectra of matrix-isolated adenine and its 15N isotopomers with 15N at the N(9) or N(7) positions have been studied.
Abstract: The infrared spectra of matrix-isolated adenine and its 15N isotopomers with 15N at the N(9) or N(7) positions have been studied. The experimentally observed IR spectra were compared with the spectra predicted at the DFT(B3-LYP)/6-31G(d,p) level. This method was also used to calculate molecular parameters (rotational constants, dipole moments) of both N(9)H and N(7)H tautomers of adenine. The agreement between experimental and theoretical spectral positions, intensities, and isotopic shifts of the IR bands is good. That allows for reliable assignment of the IR spectra and for conclusion that the amino-N(9)H tautomer of adenine strongly dominates in low-temperature matrices.
TL;DR: In this article, the authors used negative ion photoelectron spectroscopy, Rydberg charge exchange and field detachment techniques to study the formation of dipole-bound anions of CH 3 NO 2.
Abstract: ~Received 28 December 1995; accepted 9 May 1996! Conventional ~valence! and dipole-bound anions of the nitromethane molecule are studied using negative ion photoelectron spectroscopy, Rydberg charge exchange and field detachment techniques. Reaction rates for charge exchange between Cs(ns,nd) and Xe( nf ) Rydberg atoms with CH 3 NO 2 exhibit a pronounced maximum at an effective quantum number of n*’1361 which is characteristic of the formation of dipole-bound anions @m~CH 3 NO 2 !53.46 D#. However, the breadth ~Dn’5, FWHM! of the n-dependence of the reaction rate is also interpreted to be indicative of direct attachment into a valence anion state via a ‘‘doorway’’ dipole anion state. Studies of the electric field detachment of CH 3NO2 formed through the Xe( nf ) reactions at various n values provide further evidence for the formation of both a dipole-bound anion as well as a contribution from the valence bound anion. Analysis of the field ionization data yields a dipole electron affinity of 1263 meV. Photodetachment of CH3NO2 and CD3NO2 formed via a supersonic expansion nozzle ion source produces a photoelectron spectrum with a long vibrational progression indicative of a conventional ~valence bound! anion with a substantial difference in the equilibrium structure of the anion and its corresponding neutral. Assignment of the origin ~v850, v950! transitions in the photoelectron spectra of CH3NO2 and CD3NO2 yields adiabatic electron affinities of 0.2660.08 and 0.2460.08 eV, respectively. © 1996 American Institute of Physics.@S0021-9606~96!02831-0#
TL;DR: In this paper, the atomic populations according to the Mulliken, electrostatic, natural population, and atomic polar tensor (APT) definitions were evaluated for first and second-row compounds using different correlated ab initio techniques, DFT methods, and basis sets.
TL;DR: In this article, the alignment of defect dipoles along the direction of the spontaneous polarization in polycrystalline Pb(Zr,Ti)O3 and BaTiO3 ferroelectric ceramics using electron paramagnetic resonance (EPR) was demonstrated via orientation dependent paramagnetic centers in the poly crystalstalline materials and computer modeling of the EPR line shapes.
Abstract: We show the alignment of defect dipoles along the direction of the spontaneous polarization in polycrystalline Pb(Zr,Ti)O3 and BaTiO3 ferroelectric ceramics using electron paramagnetic resonance (EPR). The alignment is demonstrated via orientation dependent paramagnetic centers in the polycrystalline materials and computer modeling of the EPR line shapes. It is shown that defect dipoles can become aligned by oxygen vacancy motion in the octahedron about a negatively charged center for the oxygen vacancy‐related dipole complexes or by defect displacement and domain realignment in the lattice for isolated defect centers. We find that the alignment is not observed in nonferroelectric materials such as SrTiO3, and is destroyed in ferroelectric materials by heating above the Curie temperature. These observations suggest an interplay between distortion in the unit cell and the ability to align defect dipoles, as is the case more generally for ferroelectric dipole alignment. We also directly observe aligned intr...
TL;DR: In this article, the exact geometries, relative energies, rotational and quartic centrifugal distortion constants, dipole moments, harmonic vibrational frequencies, and infrared intensities have been determined from infrared images.
Abstract: Accurate geometries, relative energies, rotational and quartic centrifugal distortion constants, dipole moments, harmonic vibrational frequencies, and infrared intensities have been determined from...
TL;DR: In this article, the results from molecular dynamics simulations of the equilibrium properties of the CCl4-H2O liquid-liquid interface at room temperature are presented using the polarizable potential models developed in our laboratory.
Abstract: The results from molecular dynamics simulations of the equilibrium properties of the CCl4–H2O liquid–liquid interface at room temperature are presented. The interactions between H2O–H2O, H2O–CCl4, and CCl4–CCl4 are described using the polarizable potential models developed in our laboratory. To our knowledge, this work is the first molecular dynamics simulations of the liquid–liquid interfacial equilibrium properties that explicitly includes nonadditive polarization effects. Molecular dynamics results of a 300 ps simulation following an extensive equilibration process indicate that the liquid interface is very stable, the density profile of H2O is very smooth, while that of CCl4 exhibits some oscillations. It is found that locally there is a sharp transition from one liquid phase to the other, but the overall interface is broadened by thermal fluctuations as indicated by the liquid density profiles. Calculated radial distribution functions suggest that the local structures of CCl4 and H2O remain unchanged from the bulk liquid to the interface. However, the interface does induce orientational order of H2O and CCl4 molecules. To study the polarization effects on the liquid–liquid interfacial equilibrium properties, we have calculated the total and induced dipole moments of H2O and CCl4 molecules as a function of the distance normal to the interface. The calculated dipole moments of the water molecules near the interface are close to their gas phase values, while water molecules far from the interface have dipole moments corresponding to the bulk values. This behavior can be attributed to the changes of the hydrogen bonding patterns and the orientation of water molecules near the interface. The induced dipole moments of the CCl4 molecules near the interface, on the other hand, are significantly enhanced. This is due in part to the strong local field induced by the water molecules at the interface. The calculated electric potentials using the dipole moment approach help us to analyze the orientations of water and CCl4 molecules at the interface.
TL;DR: High-level electronic structure calculations on the dipole-bound anion states of CH 3CN, C 3H 2, and C 5H 2 reveal that for these species a large fraction of the electron binding energy derives from the dispersion-type interaction between the loosely bound electron and the neutral molecule.
Abstract: It has long been assumed that electron correlation effects are relatively unimportant for describing dipolebound anionic states. It is shown here that this assumption is incorrect: high-level electronic structure calculations on the dipole-bound anion states of CH 3CN, C 3H 2, and C 5H 2 reveal that for these species a large fraction of the electron binding energy derives from the dispersion-type interaction between the loosely bound electron and the neutral molecule. The predicted values of the electron affinities of the dipole bound states of CH 3CN and C3H 2, 108 and 173 cm 21 , respectively, are in excellent agreement with the recent experimental results, 93 cm 21 and 171650 cm 21 , respectively. The predicted value for C 5H 2 is 614 cm 21 . @S1050-2947~96!09208-6#
TL;DR: The seeding of this turbulent field by the motion of the dipole charge layers in the phase transition bubble walls is discussed, and the strength of the produced fields is estimated.
Abstract: The electroweak phase transition, if proceeding through nucleation and growth of bubbles, should generate large scale turbulent flow, which in turn generates magnetic turbulence and hence magnetic fields on the scale of turbulence flow. We discuss the seeding of this turbulent field by the motion of the dipole charge layers in the phase transition bubble walls, and estimate the strength of the produced fields. \textcopyright{} 1996 The American Physical Society.
TL;DR: This paper used dipole and quadrupole statistics to test the large-scale isotropy of the first 1005 gamma-ray bursts observed by the Burst and Transient Source Experiment (BATSE).
Abstract: We use dipole and quadrupole statistics to test the large-scale isotropy of the first 1005 gamma-ray bursts observed by the Burst and Transient Source Experiment (BATSE). In addition to the entire sample of 1005 gamma-ray bursts, many subsets are examined. We use a variety of dipole and quadrupole statistics to search for Galactic and other predicted anisotropies and for anisotropies in a coordinate-system independent manner. We find the gamma-ray burst locations to be consistent with isotropy, e.g., for the total sample the observed Galactic dipole moment (cos theta) differs from the value predicted for isotropy by 0.9 sigma and the observed Galactic quadrupole moment (sin(exp 2) b - 1/3) by 0.3 sigma. We estimate for various models the anisotropies that could have been detected. If one-half of the locations were within 86 deg of the Galactic center, or within 28 deg of the Galactic plane, the ensuing dipole or quadrupole moment would have typically been detected at the 99% confidence level. We compare the observations with the dipole and quadrupole moments of various Galactic models. Several Galactic gamma-ray bursts models have moments within 2 sigma of the observations; most of the Galactic models proposed to date are no longer in acceptable agreement with the data. Although a spherical dark matter halo distribution could be consistent with the data, the required core radius is larger than the core radius of the dark matter halo used to explain the Galaxy's rotation curve. Gamma-ray bursts are much more isotropic than any observed Galactic population, strongly favoring but not requiring an origin at cosmological distances.
TL;DR: In this article, the relationship between the molecular geometry, the force-field parameters, the magnitude of the induced dipoles, and the resulting site-site microstructure of a model for water consisting of simple point charges plus a self-consistent point dipole polarizability was analyzed.
Abstract: We perform a systematic analysis of the relationship between the molecular geometry, the force‐field parameters, the magnitude of the induced dipoles, and the resulting site–site microstructure of a model for water consisting of simple point charges plus a self‐consistent point dipole polarizability. We constrain the model to represent the experimental values of the pressure and the configurational internal energy of water at ambient conditions, while keeping a permanent dipole moment of 1.85 D. The resulting force fields are then used to perform additional simulations at high temperature to determine the effect of polarizabilities on the site–site structure, and to make contact with neutron scattering experiments as well as ab initio simulation results. We show that the parameterization of the model is possible for 0≤ROM≤0.25 A, where ROM is the oxygen‐to‐negative charge distance along the bisectrix of the H–O–H angle, resulting in total dipole moments from 2.88 to 3.03 D, with polarization energies acco...
TL;DR: In this article, the authors present the theory of the analytical calculation of the SCF dipole polarizability and hyperpolarizability for molecular solutes described within the framework of the polarization continuum model.
Abstract: We present the theory of the analytical calculation of the SCF dipole polarizability and hyperpolarizabilities for molecular solutes described within the framework of the polarization continuum model. The formulation refers to a cavity with an accurately modeled molecular shape. Calculations of the components of the α, β, and γ polarizability tensors of some polyatomic molecules, in different molecular conformations are presented and discussed.