Title
Test study on the excitation spectra of the N2-He van der Waals molecule
Date Issued
01 August 2003
Access level
metadata only access
Resource Type
journal article
Author(s)
Universidad Simón Bolívar
Abstract
We have performed ab initio fourth-order Møller-Plesset perturbation theory calculations in the framework of the supermolecule approach on the vertical excitation spectra of the weakly bound van der Waals N 2-He dimer. They indicate a "T-shaped" stablest ground N2(X1∑g+)-He(1S) electronic state with a well depth, De, of 21.63 cm-1 at a minimum distance, Re, of 3.44 Å and zero-point vibration correction, Do, of 7.07 cm-1. They also indicate a "T-shaped" stablest excited conformer with Re = 3.25 Å, De = 36.85 cm-1 and Do = 17.06 cm -1 for the N2(B3Πg)-He( 1S) triplet electronic level. In order to investigate the use of less-demanding correlation methods, test density functional theory calculations using the mPW1PW exchange-correlation functional are also presented for comparison.
Start page
42
End page
46
Volume
110
Issue
1
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Subjects
Scopus EID
2-s2.0-0042878605
Source
Theoretical Chemistry Accounts
ISSN of the container
1432881X
Sources of information:
Directorio de Producción Científica
Scopus