An ab initio CO dimer interaction potential and the computation of the rovibrational spectrum of (CO)2

被引：35

作者：

Vissers, GWM ^{[1
]}

Wormer, PES ^{[1
]}

van der Avoird, A ^{[1
]}

机构：

[1] Catholic Univ Nijmegen, NSRIM, Inst Theoret Chem, NL-6525 ED Nijmegen, Netherlands

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2003年 / 5卷 / 21期

关键词：

D O I：

10.1039/b309468e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A full potential energy surface (PES) is computed for a dimer consisting of rigid CO molecules. The coupled cluster single double plus perturbative triples [CCSD(T)] method is used with the augmented correlation consistent polarized valence triple zeta atomic orbital basis (aug-cc-pVTZ) with bond orbitals in the middle of the CO-CO bond. The PES is fitted in terms of analytic functions and the fitted potential is used to compute the lowest rovibrational states of the dimer. Semi-quantitative agreement with recent millimeter-wave experiments (M.D. Brookes and A.R.W. McKellar, J Chem. Phys., 1999, 1111 7321-7328; D. A. Roth, L. A. Surin, B. S. Dumesh. G. Winnewisser and I. Pak, J Chem. Phys., 2000 113 3034-3038 and J. Tang et al., J. Mol. Spectrosc., 2002, 214, 87-93) is found.

引用

页码：4767 / 4771

页数：5

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