Title
Test study on the excitation spectra of the CO-He van der Waals molecule
Date Issued
20 April 2001
Access level
metadata only access
Resource Type
conference paper
Author(s)
Salazar M.C.
Hernández A.J.
Castejón H.J.
Universidad Simón Bolívar
Publisher(s)
Elsevier
Abstract
In the present contribution we performed ab initio Møller-Plesset perturbation theory to fourth order (MP4) and coupled-cluster CCSD(T) calculations in the framework of the supermolecule approach on the vertical excitation spectra of the weakly bound van der Waals CO-He molecule in its "near T-shaped" most stable ground state structure. They indicate that the excited Co(a3II)-He(1S) triplet interaction has Re = 3.47 Å, De = 22.87 cm-1 and Do = 6.07 cm-1 for CO(3A′)-He(1S), and Re = 3.41 Å, De = 24.90 cm-1 and Do = 7.46cm-1 for the CO(3A″)-He(1S) electronic state. They also indicate an excited CO(A1II)-He(1S) singlet interaction with Re = 3.49 Å, De = 20.92 cm-1 and Do = 5.05 cm-1 for CO(1A′)-He(1S), and Re = 3.37 Å, De = 27.21 cm-1 and Do = 8.24 cm-1 for the CO(1A″)-He(1S) state. © 2001 Elsevier Science B.V.
Start page
119
End page
126
Volume
539
Issue
March 1
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Scopus EID
2-s2.0-0035918009
Source
Journal of Molecular Structure: THEOCHEM
ISSN of the container
01661280
Sponsor(s)
M.C.S and A.H would like to thank, the Consejo Nacional de Investigaciones Cientı́ficas CONICIT (Grants: G-97000741 and S1-95000503) and the Decanato de Investigaciones de la Universidad Simón Bolı́var (Grant G-13) for continuous financial support of the present research work. M.C.S and A.H greatly appreciate the stimulating suggestions and hospitality of Prof. C. Manzanares at Baylor University. The support of the Notre Dame and Baylor University computing facilities are greatly acknowledged by the authors.
Sources of information: Directorio de Producción Científica Scopus