Potential energy curves for X (1)Sigma+ and A (1)Pi states of CO: The A (1)Pi (v '=1-23) <- X (1)Sigma+ (v ''=0, 1) transitions

Authors
Borges, I Caridade, PJSB Varandas, AJC
Citation
I. Borges et al., Potential energy curves for X (1)Sigma+ and A (1)Pi states of CO: The A (1)Pi (v '=1-23) <- X (1)Sigma+ (v ''=0, 1) transitions, J MOL SPECT, 209(1), 2001, pp. 24-29
Citations number
23
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
JOURNAL OF MOLECULAR SPECTROSCOPY
ISSN journal
00222852 → ACNP
Volume
209
Issue
1
Year of publication
2001
Pages
24 - 29
Database
ISI
SICI code
0022-2852(200109)209:1<24:PECFX(>2.0.ZU;2-C
Abstract
We report new potential energy curves for the X-1 Sigma (+) and A(1) Pi sta tes of the CO molecule by employing the realistic extended Hartree-Fock app roximate correlation energy model for diatomics with inclusion of the unite d-atom limit (EHFACE2U). Special care has been taken to describe the A(1) P i potential maximum, since this affects the vibrational wave functions of t he highest vibrational levels. The corresponding vibronic spectroscopy and Franck-Condon factors (v " = 0, 1) have also been calculated using accurate ah initio transition dipole moments. Comparison has been made with recent theoretical and experimental data. (C) 2001 Academic Press.