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Showing papers in "Chemical Physics Letters in 1981"


Journal ArticleDOI
TL;DR: In this paper, a method of analysing molecular wavefunctions is described, which can be regarded as an extension of Mulliken population analysis, and can be used both to give a qualitative or quantitative picture of the molecular charge distribution, and in the accurate evaluation of molecular multipole moments of arbitrary order.

966 citations


Journal ArticleDOI
TL;DR: In this article, the RISM integral equation is extended to molecules with charged sites via a renormalization of the Coulomb potentials and the introduction of appropriate closure relations, yielding site-site correlation functions in qualitative agreement with those from computer simulation.

497 citations


Journal ArticleDOI
TL;DR: In this article, high-resolution 27AI NMR spectra of polycrystalline aluminates have been studied at 70.4 MHz and magic-angle spinning was used to reduce quadrupole effects and dipolar interaction.

332 citations


Journal ArticleDOI
TL;DR: In this paper, a spectrum generating algebra appropriate to diatomic molecules is constructed, which is the simplest generalization to 3-D of the algebra of the 1-D Morse oscillator and a simplification of the U(6)algebra of nuclear rotation-vibration spectra.

272 citations


Journal ArticleDOI
TL;DR: In this article, the efficiency of the use of a diagonal approximation to the hessian matrix coupled with a quasi-Newton updating method in MC SCF calculations is examined and satisfactory convergence is obtained provided the CI expansion corresponds to a full valence shell CI.

257 citations


Journal ArticleDOI
TL;DR: In this paper, a model for Raman scattering from molecules chemisorbed on surfaces is proposed and it is shown that part of the en hancement may be due to charge-transfer excitations between the metal and the adsorbed molecules.

257 citations


Journal ArticleDOI
TL;DR: The molecular quadrupole moments of benzene and hexafluorobenzene have been determined through measurements of birefringence induced in the gases at various temperatures as mentioned in this paper.

230 citations


Journal ArticleDOI
TL;DR: In this article, surface-enhanced Raman scattering is observed from uniformly sized and shaped silver particles produced by evaporation of silver onto a lithographically produced microstructure, which can be shifted by changes in particle shape or surrounding dielectric constant in agreement with particle plasmon theories of surface Raman enhancement.

226 citations


Journal ArticleDOI
TL;DR: Using recently developed theoretical techniques, it has been possible to achieve an exact variational solution of Schrodinger's Equation within a modest basis set of one-electron functions as mentioned in this paper.

225 citations


Journal ArticleDOI
TL;DR: The quantum yield of hydrogen production was increased greatly by supporting metals or metal complexes on the TiO2 surface, amounting to 38% for a Pt-TiO2 photocatalyst.

218 citations


Journal ArticleDOI
TL;DR: In this article, a procedure for extracting the nuclear magnetic resonance spectrum of an oriented system from the spectrum of a superposition of randomly oriented domains is described, which is applicable to dipolar, quadrupolar and anisotropic chemical shift interactions in systems having local axial symmetry.

Journal ArticleDOI
TL;DR: In this article, a spin-independent formula for the interpretation of the complicated lineshapes has been derived for high-resolution NMR spectra of sodium 23Na nuclei in rapidly rotating powder samples of zeolites.

Journal ArticleDOI
Galen B. Fisher1
TL;DR: Two states of ammonia adsorbed on Pt(111) at 100 K are distinguished by photoemission, work function, and thermal desorption measurements as discussed by the authors, where high coverage β-NH 3 hydrogen-bonds to α NH 3.

Journal ArticleDOI
TL;DR: Two-photon absorption is used to populate the 3p 3 P state of O and the 2s 2 2p 2 3p 4 D o state of N in a flow discharge as mentioned in this paper.

Journal ArticleDOI
TL;DR: The first ab initio procedure for the treatment of spin-orbit coupling in molecules based on the use of relativistic effective potentials derived from Dirac-Fock atomic wavefunctions is presented in this paper.

Journal ArticleDOI
TL;DR: In this paper, surface enhanced Raman scattering has been observed for silver-halide vibrations at 246 (AgCl), 166 (Ag-Br) and 117 cm−1 (Aa-I) at potentials cathodic to −0.6 V.

Journal ArticleDOI
TL;DR: In this article, an experimental dimer spectrum is deduced and analyzed in terms of a vibronic exciton coupling theory, and the coupling energy and relative orientation of monomeric transition moments are obtained and a dimer model suggested.

Journal ArticleDOI
TL;DR: In this article, three molecular forms of rhodamine B (neutral, cationic and Cationic-lactonic) in aqueous solutions are reported, and the pka of the equilibria between the neutral and cationing forms as well as cationed and catedic lactonic ones are evaluated.

Journal ArticleDOI
TL;DR: In this article, the IR spectra of methyl formate and methyl acetate have been studied by trapping thermal molecular beams in Ar matrices, and four bands have been assigned to the anti conformer.

Journal ArticleDOI
TL;DR: The barrier to rearrangement of vinylidene to acetylene has been determined using Moller-Plesset perturbation theory and an extended polarized basis set as mentioned in this paper.

Journal ArticleDOI
TL;DR: In this article, a solid-state 13C and proton NMR study of the hydrogen-bonded dimer of benzoic acid was performed and the rate of proton transfer, the height of the potential barrier for the transfer and the relative population of two different configurations were determined.

Journal ArticleDOI
TL;DR: First-order relativistic calculations give a relative error in the estimate of the total correction which increases like Z 2 from 0.26% for neon to 8% for xenon as discussed by the authors.

Journal ArticleDOI
TL;DR: The angular and velocity distribution of the OH product frorn the O(1 D) + H2 reaction at 2.7 kcalmole collision energy has been obtained in a crossed molecular beam study.

Journal ArticleDOI
TL;DR: In this paper, the second coordination sphere effect on AI shielding was investigated by 27 Al NMR to investigate effects of the second coordinate sphere on the second-order AI shielding, and observed resonances were correlated to aliminium-oxygen tetrahedra with different numbers of Si-O-Al bonds.

Journal ArticleDOI
TL;DR: An approximate CCD theory in an efficient electron pair operator form has been applied to He 2 with very accurate results as mentioned in this paper, and it has been shown that He 2 can be computed in a very efficient way.

Journal ArticleDOI
TL;DR: In this article, linear, cyclic, and bicyclic ground-state structures for C4 were considered, and at the highest levels of theory, MP4SDQ/6-31∗/HF/6 -31∆, 3 with two π electrons was found to be the most stable.

Journal ArticleDOI
TL;DR: In the OMO approach, the stabilization of the spin singlet arising from the ground configuration-charge-transfer configuration coupling is in fact a black box which implicitly contains a first-order contribution independent of the energy gap between the two configurations as discussed by the authors.

Journal ArticleDOI
TL;DR: Using the long-path FTIR method, glycolaldehyde, CH2(OH)CHO, was detected among the products in photolysis of mixtures containing C2H4, NO and RONO (R = alkyl group) at ppm concentrations in air as discussed by the authors.

Journal ArticleDOI
TL;DR: In this paper, the quantum probability of the I + HI → IH + I electronically adiabatic exchange reaction was calculated using hyperspherical coordinates, in spite of the small skew angle of 7°.

Journal ArticleDOI
TL;DR: In this paper, the authors employed electron transmission spectroscopy to characterize the low-lying temporary anions of the chloroethylenes and several mixed chlorofluoroethylenes.