A THEORETICAL-STUDY OF THE ELECTRIC-DIPOLE MOMENT FUNCTION OF SIO

Citation
Sr. Langhoff et Cw. Bauschlicher, A THEORETICAL-STUDY OF THE ELECTRIC-DIPOLE MOMENT FUNCTION OF SIO, Chemical physics letters, 211(4-5), 1993, pp. 305-311
Citations number
37
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
211
Issue
4-5
Year of publication
1993
Pages
305 - 311
Database
ISI
SICI code
0009-2614(1993)211:4-5<305:ATOTEM>2.0.ZU;2-8
Abstract
A globally accurate electric dipole moment function (EDMF) is computed for the SiO molecule using large one-particle basis sets and an exten sive treatment of electron correlation. A small translation of the EDM F brings the computed dipole moments for v=0-3 into good agreement wit h the highly accurate experimental values. The Einstein coefficients f or the 1-0 fundamental and especially the 2-0 overtone band are signif icantly larger than the currently accepted values. Implications for as tronomical measurements are discussed.