Title
Ab initio test study of the N2...H2 and N2...He van der Waals dimers
Date Issued
18 May 1999
Access level
metadata only access
Resource Type
conference paper
Author(s)
Salazar M.C.
Hernández A.J.
Universidad Simon Bolivar
Publisher(s)
Elsevier
Abstract
Quantum chemical fully ab initio conformational calculations was performed for the weakly bound van der Waals N2...H2 and N2...He dimers in the framework of the supermolecule approach. The counterpoise-corrected interaction energies were computed through fourth order MBPT using basis sets constructed to give accurate values for the electric moments, polarizabilities and dispersion energy contributions. The best size-to- performance ratio basis set found in the present study, predicts the T-shaped structure to be the most stable configuration for N2...He, with a well depth D(e) of 2.68 meV at a minimum distance R(e) of 3.44Å, in close agreement with calculations performed with larger basis sets. The relative stability of the configurations studied for N2...H2 were: collinear structure > parallel structure > T-shaped structures. The collinear structure represent the most stable configuration, with a D(e) value of 8.35 meV at a equilibrium distance R(e) of 7.60a0.
Start page
183
End page
189
Volume
464
Issue
March 1
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Scopus EID
2-s2.0-0033580516
Source
Journal of Molecular Structure: THEOCHEM
ISSN of the container
01661280
Sponsor(s)
The authors thank the Deutsche Forschungsgemeinschaft (DFG), the Consejo Nacional de Investigaciones Cientı́ficas CONICIT (Grant S1-95000503), the Decanato de Investigaciones de la Universidad Simón Bolı́var (Grant G-13), the Alexander von Humboldt-Stiftung, and the Max-Planck Gesellschaft, for the continued support to this research project.
Sources of information: Directorio de Producción Científica Scopus