New He-CO interaction energy surface with vibrational coordinate dependence .1. Ab initio potential and infrared spectrum

被引：115

作者：

Heijmen, TGA ^{[1
]}

Moszynski, R ^{[1
]}

Wormer, PES ^{[1
]}

vanderAvoird, A ^{[1
]}

机构：

[1] UNIV WARSAW,DEPT CHEM,PL-02093 WARSAW,POLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 107卷 / 23期

关键词：

D O I：

10.1063/1.475290

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：

The intermolecular potential energy surface of the He-CO complex including the CO bond length dependence has been calculated using symmetry-adapted perturbation theory (SAPT). The potential has a minimum of epsilon(m) = -23.734 cm(-1) with R-m = 6.53 bohr at a skew geometry (theta(m) = 48.4 degrees) if the molecular bond length is fixed at the equilibrium value of 2.132 bohr. We have applied the potential in the calculation of bound state levels and the infrared spectrum for the He-3-CO and He-4-CO complexes. The computed ab initio transition frequencies are found to agree within 0.1 cm(-1) with experiment. In paper II [J. P. Reid, H. M. Quiney, and C. J. S. M. Simpson, J. Chem. Phys. 107, 9929 (1997)], the potential surface is used to calculate vibrational relaxation cross sections and rate constants. (C) 1997 American Institute of Physics. [S0021-9606(97)03146-2].

引用

页码：9921 / 9928

页数：8

共 46 条

[1] Pressure broadening and line shift measurements of carbon monoxide in collision with helium from 1 to 600 K [J].