THEORETICALLY CALCULATED ROVIBRONIC TRANSITION SPECTRA OF KRB

Citation
A. Yiannopoulou et al., THEORETICALLY CALCULATED ROVIBRONIC TRANSITION SPECTRA OF KRB, International journal of quantum chemistry, 57(4), 1996, pp. 575-585
Citations number
16
Categorie Soggetti
Chemistry Physical
ISSN journal
00207608
Volume
57
Issue
4
Year of publication
1996
Pages
575 - 585
Database
ISI
SICI code
0020-7608(1996)57:4<575:TCRTSO>2.0.ZU;2-7
Abstract
Spectroscopic properties of all the electronic states of KRb dissociat ing into 4s(K) + 5s(Rb), 4s(K) + 5p(Rb), 4p(K) + 5s(Rb), and 4s(K) + 4 d(Rb) and some higher-lying excited states are studied with ab initio calculations. Spectroscopic constants, dipole moments, and the nature of the electronic wave functions for these states are reported. Intens ities for the singlet-singlet and triplet-triplet transitions are theo retically calculated from the potential energy curves and the transiti on dipole moments. (C) 1996 John Wiley & Sons, Inc.