SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES OF SNF

Citation
D. Dai et K. Balasubramanian, SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES OF SNF, Chemical physics letters, 224(5-6), 1994, pp. 425-431
Citations number
27
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
224
Issue
5-6
Year of publication
1994
Pages
425 - 431
Database
ISI
SICI code
0009-2614(1994)224:5-6<425:SCAPCO>2.0.ZU;2-A
Abstract
Spectroscopic constants and potential energy curves of 20 electronic s tates of SnF arising from valence dissociation limits are computed usi ng the complete active space MCSCF (CASSCF) followed by first- and sec ond-order configuration interaction (FOCI, SOCI) methods, which includ ed up to one million configurations. Our computed spectroscopic consta nts of five electronic states fit well with the experimentally observe d X, A, a, and C states. The dipole moments and other yet to be observ ed properties of several electronic states are reported.