Showing papers in "Chemical Physics in 1979"

TL;DR: In this paper, a response function approach to the direct determination of transition energy in a multiple-cluster expansion formalism has been developed, in a way reminiscent of the Fourier-transformed version of a response-function theory.

TL;DR: In this paper, negative ion formation in CF2Cl2, CF3Cl and CFCl3 under low-energy electron impact has been investigated using a trochoidal monochromat.

TL;DR: In this article, the A 2 A 1 state has a propensity for being formed in high K a rotational levels v 2 vibrational levels, with an average vibrational energy content of 1000 cm −1.

TL;DR: In this article, the effective oscillator strengths for H, Li, Na, K, Rb, Cs, He, Be, Mg, Ca, Hg are computed in an ab-initio frozen core and a pseudopotential approach including electron correlation.

TL;DR: In this article, the absorption spectrum of the OHO fragment is separated from the spectra of the solutions investigated, and a theoretical model is suggested which explains the origin of the continuum by a strong proton-phonon coupling.

TL;DR: The rotational diffusion times for alcohol solutions exceed the theoretical values predicted by the Debye-Einstein model except for prolate molecules as mentioned in this paper, which is restricted to alcohols since for other solvents either with or without strong hydrogen-bonding abilities the experimental values agree with the hydrodynamic model including the stick-boundary condition.

TL;DR: In this paper, a laser excitation of Fe(CO), Cr(CO)6 and Mo(CO)-6 in the region of the charge transfer bands around 2800 A was found to produce Fe+, Cr+ and Mo+ with near unit efficiency in a laser flux as low as 108 W cm−2.

TL;DR: In this paper, the valence electron ionization spectra of CO 2 and N 2 O were studied by dipole (e-2e) spectroscopy and 2ph-TDA many-body Green function calculations.

TL;DR: In this paper, the authors studied the depolarization of fluorescence as a result of energy transfer in a model pair of electronically coupled molecules, where the usual rate equations were replaced by the Stochastic Liouville Equations and new radiative terms were included.

TL;DR: In this paper, a self-consistent algebraic expression for the polarization energy of a point charge localized in a perfect molecular crystal in terms of Fourier transformed lattice multipole sums is derived.

TL;DR: In this article, the authors apply the unabbreviated Fokker-Planck equation to the interpretation of conformational relaxation in solution, and derive a criterion for the applicability of the simpler Smoluchowski equation for such a system.

TL;DR: In this paper, photoemission measurements with He and Ne resonance lines and Al Kα radiation are reported on bulk samples of the alkali metals Rb, Cs, their suboxides Cs 7 O, cs 11 O 3 and cs 10 O 3.

TL;DR: In this paper, the authors assume a spectral structure for the infrared absorption of highly excited molecules and assume that at each excited level an absorption cross section σϵ can be treated by rate equations.

TL;DR: In this paper, the three-temperature theory of gaseous ion transport is generalized to allow arbitrary choices for the parallel and perpendicular ion temperatures and the velocity displacement, and a truncation-parametrization sheme is proposed which simplifies the numerical computation.

TL;DR: In this paper, the dependence of different distribution functions (DF) on molecular separation is evaluated for sticky hard sphere (SHS) fluid mixtures in the Percus-Yevick (PY) approximation.

TL;DR: In this article, the ionization efficiencies of H 2 O were measured and the relative intensities of these curves were strongly dependent on the ion focusing conditions; the observed maxima however (7.0eV, 9.1 eV, 11.8 eV) were due to Feshbach states associated with the three lowest Koopmans' ions.

TL;DR: In this paper, the authors derived the hamiltonian describing vibronic coupling between Π and Σ electronic states of linear molecules and analyzed the symmetry properties of the Hamiltonian and the adiabatic potential energy curves.

TL;DR: Energy eigenvalue spectra for large disordered two-component chains of length 1000 and 10000 units containing glycine and alanine residues were calculated in the tight-binding approximation using the direct numerical approach as discussed by the authors.

TL;DR: In this paper, the authors presented a set of arguments which favor chemical reactions over the C 2 (a 3 π u ) → (X 1 σ + g ) quenching channel.

TL;DR: On the basis of the angular overlap method, the Jahn-TelIer coupling constants for d n transition metal ions in different symmetries were given in this article, and their advantages and limits were discussed.

TL;DR: In this paper, the A 2 A 1 state of NH 2, formed through ArF excimer laser photolysis of NH 3 at 193 nm, was measured and the average radiative lifetime of 31 ± 4 μs and an NH 3 quenching rate constant of (6.1 ± 0.2) × 10 −10 cm 3 molecule −1 s −1 was found.

TL;DR: In this article, the disappearance rate of C 2 (X 1 Σ + g ) at 298 K has been determined for reactions with H 2 : (1.38±0.06) × 10 −12 cm 3 s −1 molecule −1 ; CH 4 : ( 1.87±0.14) = O 2 :(2.82± 0.09) = CO 2 : no apparent reaction.

TL;DR: In this paper, a magic angle sample spinning has been applied to remove the first order quadrupole broadening in NMR spectra of deuterium in the solid state.

TL;DR: In this paper, the computation and fitting of an ab initio COH 2 potential energy surface is described and discussed, and the asymptotic forms of the electrostatic, induction and dispersion energies are presented; the dispersion energy calculated at long range yields the values of the parallel and perpendicular components of the quadrupole polarisability tensor, A, of the CO molecule.

TL;DR: In this paper, a finite field perturbation method was applied in calculating polarisabilities, polarisability gradients, dipole moments and dipole moment gradients at the SCF level for H 2 O, D 2O, CH 4 and CD 4.

TL;DR: In this paper, the polarized light IR and Raman spectra of 2,2′-bipyridine single crystals were obtained and the oriented gas model was applied and the proportionality factors for the intensity of the IR bands calculated and compared with experiment.

TL;DR: In this paper, a model of cage reactions in the solid state is examined in which the Franck-Condon prohibition is overcome by crossing two parabolic terms of the same curvature.

TL;DR: In this paper, the ionization energies leading to the doublet states of their radical cations accessible by such photoionization processes have been obtained and interpreted; the vibrational frequencies of some of the totally symmetric modes in the cationic states of these molecules have been inferred from the fine structure discernible on the photoelectron bands.

TL;DR: In this paper, the CIDEP enhancements built up in geminate and in F-pairs are separated and the initial separation of the species in the geminate pair is found to lie within the strong exchange region.

TL;DR: In this article, small angle inelastic scattering of electrons with several kilovolts impact energy has been used to study carbon and nitrogen K-shell excitation and ionization of HCN and C 2 N 2.