VIBRATIONAL CONTRIBUTIONS TO STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES

Authors
COHEN MJ WILLETTS A AMOS RD HANDY NC
Citation
Mj. Cohen et al., VIBRATIONAL CONTRIBUTIONS TO STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES, The Journal of chemical physics, 100(6), 1994, pp. 4467-4476
Citations number
35
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
100
Issue
6
Year of publication
1994
Pages
4467 - 4476
Database
ISI
SICI code
0021-9606(1994)100:6<4467:VCTSPA>2.0.ZU;2-4
Abstract
Calculations of the vibrational contribution to diagonal components of static polarizabilities and hyperpolarizabilities of HF and H2O are c ompared with the results of perturbation theory. The calculations are based on finite difference derivatives of the vibrational energy. Effe cts of mechanical and electrical anharmonicity are shown to be importa nt in the calculation of these properties.