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Showing papers in "Chemical Physics Letters in 1973"


Journal ArticleDOI
TL;DR: In this paper, the existence of two excited species differing in polarity and in the orientation of the N(CH 3 ) 2 group has been attributed to the presence of an excimer.

724 citations


Journal ArticleDOI
TL;DR: In this paper, it was shown that N( 4 S) and O( 3 P) atom quenching effects upon chemiluminescence from NO(B 2 π) (θ = 0) are of importance when this emissio values of k 2 = (1.74 ± 0.13) × 10 9 and (4.05 ± 1.17) ×10 9 and 2 mole -2 sec -1 are found at 298 and 196°K respectiv

208 citations


Journal ArticleDOI
TL;DR: In this article, a new simple function which is capable of representing the intermolecular pair potential energy of the inert gases is proposed, based on the traditional n -6 reciprocal power potential with the modification that n is regarded as a function of separation rather than as a constant.

151 citations


Journal ArticleDOI
TL;DR: In this paper, a perturbation treatment was applied to the nitrogen molecule to predict the vertical ionization potentials of the two lowest ionizations, and it turns out that it is necessary to use a very elaborate form of perturbations in the case of N 2.

142 citations


Journal ArticleDOI
TL;DR: The use of overlapping spheres in the SCF Xα scattered-wave method is discussed in this article, which leads to an improved description of both ionization potentials and total energies of molecules where a substantial fraction of the charge due to the valence electrons is distributed over the interatomic region of constant potential.

141 citations


Journal ArticleDOI
TL;DR: In this article, the authors consider the problem of interpreting quenching kinetics in small molecules (e.g., CN, CH 2, NO 2 and SO 2 ) and argue the importance of analyzing these data in terms of collisional transitions between perturbed (mixed electronic parentage) as opposed to pure (non-spectroscopic) vibronic states.

132 citations


Journal ArticleDOI
TL;DR: In this article, a method for eliminating the off-diagonal lagrangian multipliers which appear in open-shell SCF theory is given, which leads to a set of coupled eigenvalue equations which can be easily solved for a new guess to the SCF orbitals.

130 citations


Journal ArticleDOI
TL;DR: In this article, the authors describe the generation of a continuum which has a time duration equal to or less than the picosecond pulse which generates it, and the spectrum of the continuum is several thousand wavenumbers in width.

122 citations


Journal ArticleDOI
TL;DR: In this article, Monte Carlo free energy results for a fluid of point dipoles embedded in hard spheres are reported for a multistage sampling method compared with thermodynamic integration techniques, and the resulting free energies are compared with recent theoretical results obtained from the mean spherical model approximation and from a perturbation theory approach.

118 citations


Journal ArticleDOI
TL;DR: In this paper, the nuclear magnetic resonance lineshape of the protons in the amphiphile alkyl chains in lamellar liquid crystals is calculated and it is found that the inclusion of intra molecular dipolar interactions not averaged to zero explains the shape of the experimentally observed spectrum.

114 citations


Journal ArticleDOI
TL;DR: Onsager's theory of dipole moments is modified for radially inhomogeneous permittivity [form ϵ( r )=ϵ B exp(κ/ r )] arising at the cavit as mentioned in this paper.

Journal ArticleDOI
TL;DR: The use of recently available frequency, 13C frequency shift, Coriolis coupling, and centrifugal distortion data enables the GHFF of formaldehyde to be determined with some degree of precision as discussed by the authors.

Journal ArticleDOI
TL;DR: In this article, the reaction mechanisms of molecular systems in the ground singlet state are discriminated with the triplet stability-instability criterion of restricted Hartree-Fock (RHF) solution for the entire system and with the phase continuity criterion of the highest occupied orbital involved.

Journal ArticleDOI
TL;DR: In this paper, a perturbation theory analysis of the Δ E SCF ionization energies produces a second order correction to the Koopmans' theorem values which is mimicked directly by use of a transition Fock operator.

Journal ArticleDOI
TL;DR: In this paper, the X-ray photoelectron spectroscopy (ESCA) has been used in a study of CO and O2 chemisorbed on polycrystalline tungsten sample.

Journal ArticleDOI
TL;DR: The deuteron resonance of five of the eleven methylene and methyl groups of the paraffinic chains is distinctly resolved in this article, and the orientation of the monocrystalline lamellar mesophare is varied with respect to the external magnetic field.

Journal ArticleDOI
TL;DR: The vibrational structure of the 2B1 ← 2A1 system of NO2 has been assigned to a progression in ν′2. as mentioned in this paper showed that the bending potential function is expressed as a rapidly converging Taylor series expansion about the linear configuration.

Journal ArticleDOI
TL;DR: In this article, the effective transition frequencies and oscillator strenghts obtained from principal representations of spectral moments, or from variational procedures using appropriate square-integrable basis functions, are employed in the Stieltjes imaging of atomic and molecular photoabsorption profiles.

Journal ArticleDOI
TL;DR: In this paper, the eigenstates of a new set of approximate constants of the motion of two-electron atoms are very nearly those obtained by diagnolizing 1/r ij within a complex.

Journal ArticleDOI
TL;DR: In this paper, Hartree-Fock calculations were performed on the lowest five (singlet and triplet) Rydberg states and the 2 Π g state of the positive ion.

Journal ArticleDOI
TL;DR: In this paper, a UHV instrument was used to obtain the ECA spectra for a film of aluminium which was evaporated in situ and subsequently oxidised in stages, and both bulk and surface plasmon losses for Al were observed on the clean film and chemical shifts in 2s and 2p lines were determined after oxidation.

Journal ArticleDOI
TL;DR: In this paper, a technique for the computer simulation of the motion of 10,000 simulated molecules is described, where the number of computer operations per time-step is proportional to the number simulated particles even though the force of interaction may be long range and no force cut-off is employed.

Journal ArticleDOI
TL;DR: The zero-field splitting of the non-phosphorescent lowest triplet state of free base porphin is measured by observing microwave induced changes in the fluorescence of this molecule as a guest in a Shpolskii-matrix of n -octane at 4.2°K.

Journal ArticleDOI
TL;DR: In this paper, the authors used a narrow band, pulsed dye laser in the region between 5934 and 5940 A to obtain a partial rotational analysis of a K = 0 subband of a 2 B 2 ← 2 A 1 transition.

Journal ArticleDOI
TL;DR: In this paper, the photoelectron spectrum of HCP has been obtained, ionization potentials are found at 10.79 ± 0.01 eV (X 2 Π) and 12.86 ± ε (A 2 Σ).

Journal ArticleDOI
TL;DR: In this article, a recent theory for intermolecular interactions is modified by the exclusion of a self-exchange contribution and the inclusion of dispersive inter-interactions.

Journal ArticleDOI
TL;DR: In this article, an independent-electron -pair approximation (including intra-and inter-pair correlation effects) was performed for the ground state of acetylene, ethylene and their protonated cations.

Journal ArticleDOI
TL;DR: In this paper, a discontinuity in 13 C-isotope shifts was used to fix the location of a diffuse 00 of gaseous 12 C 2 H 2 at 54 116 cm −1.

Journal ArticleDOI
TL;DR: In this paper, an analytic formulation for the total potential in atomic and molecular systems, based on the electrostatic approach from the Hellmann-Feynman theorem, is given.

Journal ArticleDOI
TL;DR: The PCILO method accounts correctly for the preferred conformation of glyoxal, butadiene, benzaldehyde, benzoic acid, biphenyl and 2,2′-difluorobiphenyl as discussed by the authors.