Vibrational effects on electric and magnetic susceptibilities: applicationto the properties of the water molecule

Citation
K. Ruud et al., Vibrational effects on electric and magnetic susceptibilities: applicationto the properties of the water molecule, PHYS CHEM P, 2(10), 2000, pp. 2161-2171
Citations number
46
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
2
Issue
10
Year of publication
2000
Pages
2161 - 2171
Database
ISI
SICI code
1463-9076(2000)2:10<2161:VEOEAM>2.0.ZU;2-C
Abstract
We present perturbation theory expressions for the pure vibrational contrib utions to the hypermagnetizability. These expressions are complete to secon d order in perturbation theory and include contributions from third derivat ives of the properties and the quartic force constants. We calculate zero-p oint vibrational and pure vibrational effects on the polarizability, magnet izability and hypermagnetizability of the water molecule, and discuss the e ffects of nuclear motion on the Cotton-Mouton constant of water in the gas phase. This is the first investigation of vibrational effects on the hyperm agnetizability of a polyatomic molecule.