Ab initio potential energy surface and intermolecular vibrational frequencies of C3-Ar complex

Authors: Zhang, Guiqiu; Zang, Dianfeng; Sun, Chuanzhi; Chen, Dezhan

Source: Molecular Physics, Volume 106, Number 11, June 2008 , pp. 1451-1457(7)

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Abstract:

The intermolecular potential energy surfaces for C3-Ar have been calculated by supermolecular CCSD(T) and MP4 methods. The MP4 and CCSD(T) potentials have similar global behaviours. Their global minima all correspond to the slightly distorted T-shaped geometries. From these two potentials, the intermolecular vibrational energies and wavefunctions were calculated. The energy level patterns of the vdW vibrational states were predicted for the C3-Ar complex. The zero point bending motion of this complex has a range of approximately 60°. The calculated transition frequencies of vdW bending agree well with available experimental data.

Keywords: C3-Ar; potential energy surface; CCSD(T); vdW vibrational frequencies; wavefunctions

Document Type: Research article

DOI: http://dx.doi.org/10.1080/00268970802270042

Affiliations: 1: College of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University, Jinan, P.R. China

Publication date: 2008-06-01

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