An accurateab initiostudy of the multipole moments and polarizabilities of methane
- 1 July 1979
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 38 (1) , 33-45
- https://doi.org/10.1080/00268977900101511
Abstract
Accurate calculations are made using SCF and CI wavefunctions of the properties of methane. The properties considered are the octopole and hexa-decapole moments, the polarizability, hyperpolarizability and dipole-quadrupole polarizability, the diamagnetic contributions to the nuclear magnetic shielding constants, and to the magnetizability, and the electric field gradient at the hydrogen nucleus. Where accurate experimental values are known these are found to be in excellent agreement with the ab initio values. The accuracy of determining multipole moments and polarizabilities from collision induced spectra is discussed.Keywords
This publication has 41 references indexed in Scilit:
- Dispersion forces in methaneJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1977
- Comparison of Lennard–Jones and Kihara potentials in the theory of collision-induced absorption and dielectric virial coefficientsCanadian Journal of Physics, 1976
- Depolarized Light Scattering by Simple FluidsAdvances in Chemical Physics, 1974
- Low-Field Hyperfine Spectrum of CH4The Journal of Chemical Physics, 1971
- Theory of collision-induced absorption for spherical top moleculesJournal of Physics B: Atomic and Molecular Physics, 1971
- Spectral Broadening of Elastic Second-Harmonic Light Scattering in LiquidsPhysical Review A, 1970
- Nuclear Corrections to Electronic Expectation Values: Zero-Point Vibrational Effects in the Water MoleculeThe Journal of Chemical Physics, 1968
- Calculation of dipole hyperpolarizabilities of H2O, NH3, CH4 and CH3FSymposia of the Faraday Society, 1968
- Permanent and Induced Molecular Moments and Long‐Range Intermolecular ForcesAdvances in Chemical Physics, 1967
- Atomic polarization and infra-red absorptionTransactions of the Faraday Society, 1958