Title
Test study on the excitation spectrum of the CO⋯Ar van der Waals molecule
Date Issued
01 January 2003
Access level
metadata only access
Resource Type
journal article
Author(s)
Universidad Simón Bolívar
Abstract
In the present contribution, we performed ab initio Møller-Plesset perturbation theory second-order (MP2) calculations in the framework of the supermolecule approach on the vertical excitation spectra of the weakly bound van der Waals CO-Ar molecule in its "near T-shaped" most stable ground state structure, as a guideline for future theoretical and experimental work. These test calculations indicate a ground CO(Χ1∑)-Ar( 1S) interaction with Re = 3.72 Å, De = 109cm-1 and Do = 92cm-1. They also indicate an excited CCXA1∏)-Ar(1S) interaction with Re = 3.55 Å, De = 141cm-1 and Do = 121cm-1. A red shift of 29cm-1 for the CO(Χ1∑))-Ar(1S)→CO(A1∏)- Ar(1S) vertical excitation energy, with respect to the corresponding CC(Χ1∑) → CO(A1∏) excitation in the absence of Ar, can be obtained by comparing the corresponding Do values.
Start page
413
End page
416
Volume
29
Issue
July 6
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Subjects
Scopus EID
2-s2.0-33746418409
Source
Molecular Simulation
ISSN of the container
10290435
Sponsor(s)
The authors thank, the Consejo Nacional de Investigaciones Científicas CONICIT (Grants: G-97000741 and G-97000593) and to the “Decanato de Investigaciones” of the Simón Bolívar University (Grant GID-13) for continuous support of the present research work.
Sources of information:
Directorio de Producción Científica
Scopus