VIBRATIONAL-ROTATIONAL SPECTRA OF HNS, NSH, AND THEIR IONS - A THEORETICAL-STUDY

Authors
GERSDORF P
Citation
P. Gersdorf, VIBRATIONAL-ROTATIONAL SPECTRA OF HNS, NSH, AND THEIR IONS - A THEORETICAL-STUDY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(47), 1997, pp. 8778-8782
Citations number
45
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
47
Year of publication
1997
Pages
8778 - 8782
Database
ISI
SICI code
1089-5639(1997)101:47<8778:VSOHNA>2.0.ZU;2-7
Abstract
The variational method is used to determine rotational-vibrational wav e functions for HNS, NSH, and their ions from potential energy functio ns generated by high-level ab initio calculations, These wave function s describing the nuclear motion are then used in conjunction with ab i nitio dipole moment functions to predict radiative transition probabil ities. Some spectroscopic constants are presented.