Showing papers in "Chemical Physics in 1985"

TL;DR: In this article, a new derivation of the electrostatic potential for the interaction of a closed-shell atom with a molecule in an electronic state of π-symmetry is presented, which avoids the introduction of a potential dependent on the azimuthal orientation of the molecule.

TL;DR: In this paper, the HNC integral equation has been applied to highly asymmetrical electrolytes, such as having an asymmetry of 5/50 A in diameter and + 1/−40 in charge.

TL;DR: In this article, a three-dimensional potential energy surface for the photodissociation of H2O in its lowest excited singlet state A 1B1 in C2v or A 1A″ in C3 symmetry, respectively, has been calculated with quantum-chemical ab initio methods including electron correlation.

TL;DR: In this article, a method for the determination of large polarized GTO/CGTO basis sets for the calculation of molecular properties is presented and illustrated by very accurate SCF and CAS SCF calculations of the dipole and quadrupole moments of the LiH molecule.

TL;DR: With the help of a newly developed program for the solution of the coupled-cluster doubles (CCD) equation, the use of localized orbitals has been tested as mentioned in this paper, and the results show that the use can be used to solve the CCD problem.

TL;DR: In this paper, a coupled channel calculation was performed to obtain a better insight into the dissociation dynamics of the CF 3 I molecule at 248 nm, and the results indicated that the CF3 fragments from dissociation of CF3 I at 248nm may be expected to be vibrationally excited.

TL;DR: In this article, the time dependence, rise and decay of α-perylene following ps-pulse excitation was investigated as a function of temperature (4.2-300 K).

TL;DR: In this article, a selfconsistent approach based on the simultaneous solution of the vibrational master equation, the Boltzmann equation and the plasma chemistry describing the dissociation process has been used to obtain: (a) vibrational distributions, (b) electron energy distribution functions, (c) electron number densities ( n c ) and electron temperatures ( T c ), (d) degree of dissociation, and (e) concentration of negative ions ( N H − ) in magnetic multicusp H 2 plasmas.

TL;DR: In this article, a theoretical model for the time evolution of high-field CIDNP in pulse initiated reactions of radicals with arbitrary numbers of coupling was presented, where the number of coupling is fixed.

TL;DR: In this article, the authors evaluated the reliability of the resulting HF vibrational-rotational distributions from a fast-flow system with = 1 Torr of buffer gas and a low-pressure, cold-wall system (usually called the arrested-relaxation method).

TL;DR: In this paper, the macroscopic nonliner optical susceptibility of a system of partially oriented molecules is written as the ensemble average of molecular hyperpolarizability tensors β for a rotationally invariant system X(2).

TL;DR: In this article, the Blodgett layers of docosanoic and ω-tricosenoic acids were transferred on thin films of carbon and aluminium, and the study of their structure was carried out.

TL;DR: In this paper, the vibrational frequency of the solvent mode in the initial neutral state of the reactants is considerably smaller than that in the final ionic state, and a new formula for the energy gap dependence of the electron-transfer rate is derived.

TL;DR: In this article, the rotational excitation is interpreted in terms of interfragment ccupling due to the impulse applied to the recoiling fragments, and the vibrational distribution is more likely to be explained by a simple model based on intrafragments coupling which takes into account the change in N0 bond length between the ground and dissociative state of the molecule.

TL;DR: In this paper, the 4.4 and 8.2 eV dissociative attachment bands in CO2 were investigated with particular attention to O− ion kinetic energy release, and a structure associated with the vibrational excitation of the CO fragment was observed when only zero kinetic energy O− ions were collected.

TL;DR: In this paper, a Gaussian for Rydberg orbitals was used to calculate the orbital energies and oscillator strengths for the Ryd Berg states of NO up to n * = 5.

TL;DR: In this paper, the Fourier transform was used to evaluate the energies of electron-hole pairs in anthracene, tetracene and pentacene crystals as a function of separation, r.

TL;DR: In this paper, a set of potential energy surfaces describing all the possible pathways for the reaction O( 3 P, 1 D)+H 2 (X 1 Σ 8 + ) → OH(X 2 Π, A 2 Σ + )+H( 2 S) are calculated and studied.

TL;DR: The application of the holographic detection method to optical hole-burning spectroscopy is investigated in this paper, where cross-laser beams were used to induce spatially periodic changes in the spectral hole depth for chlorin (2,3-dihydroporhyrin) molecules embedded in a polyvinylbutyral (PVB) matrix at 42 K.

TL;DR: In this article, a systematic study of CO molecules is carried out by using the funite-field many-body perturbation theory, and the dipole and quadrupole moment functions are calculated by the complete fourth-order MBPT schemes and the corresponding correlation corrections are analysed.

TL;DR: In this article, the general theory of polarized Raman scattering from chiral molecules was revisited and it was shown that the Raman optical activity observables Δ (the Raman energy observables δ) can be observed from a chiral molecule.

TL;DR: In this paper, the jet-cooled fluorescence spectra of perylene excited to the S 1 state with E vib = 0-1600 cm −1 were analyzed and the relative role of the anharmonicity and Coriolis interaction were discussed.

TL;DR: In this paper, a semi-classical multiple state model describing charge transfer in ion-molecule system is presented Analytical expressions for the state-to-state transition probabilities are given for both the weak-coupling and the high-velocity limits.

TL;DR: In this article, Raman scattering, infrared luminescence and absorption spectra of [Pt(en) 2 ](ClO 4 ) 4 single crystals have been measured for polarized light at 2 K and room temperature Contrary to the previous works on polycrystals, the incident photon energy dependence of the Raman cross section due to the symmetric Cl ∆Pt IV Cl stretching mode has a resonance peak at the charge transfer absorption edge, which is well explained with the two-band model in a one-dimensional system.

TL;DR: In this paper, the anisotropy parameter for the angular distribution of the CH 3 fragments was found to be β = −0.36±0.05 indicating that the fragments result from a perpendicular transition.

TL;DR: In this article, an experimental study in the pico-and nano-second range of the fluorescence of DMABN in propanol solution revealed for a large range of viscosities (20−3×10 3 cP) a nonexponential decay of the planar excited state disappearing by a twisted charge transfer state formation.

TL;DR: In this paper, the geometry and energy of styrene have been calculated using the 6-31G basis set as a function of the C β C 2 C 1 C 2 dihedral angle.

TL;DR: In this paper, it is proposed that the cause of absorption line broadening is not directly related to channel-three, which is postulated to be coupling to a state X, which could be an isomeric form of benzene or a hidden singlet electronic state.

TL;DR: In this article, a series of response tensors relating the electric field at a nucleus in a molecule to external fields and field gradients is defined, each new tensor is a derivative of a molecular multipole moment or polarizability with respect to motion of that nucleus.

TL;DR: In this article, the temperature dependence of position lifetimes in both the brittle and plastic phases of cyclohaxane has been examined, and a correlation was established between the molecular packing coefficients for plastic and brittle crystals and the ortho-Ps lifetime in the crystals.