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 50 条

[41] Vibrational states of LiCN calculated from an ab initio potential energy surface
1600, (232): : 5 - 6
[42] Ab initio potential energy surface and vibrational energies of Li-3(-)
Wang, F
McCourt, FRW
vonNagyFelsobuki, EI
CHEMICAL PHYSICS LETTERS, 1997, 269 (1-2) : 138 - 144
[43] An ab initio CO dimer interaction potential and the computation of the rovibrational spectrum of (CO)2
Vissers, GWM
Wormer, PES
van der Avoird, A
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2003, 5 (21) : 4767 - 4771
[44] A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He–CS2 complex
Jing Shang
Ting Yuan
Hua Zhu
Theoretical Chemistry Accounts, 2016, 135
[45] A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He-CS2 complex
Shang, Jing
Yuan, Ting
Zhu, Hua
THEORETICAL CHEMISTRY ACCOUNTS, 2015, 135 (01) : 1 - 8
[46] Ab initio investigation on the potential energy surface of [He3H]+*
Li, W
Qu, JY
Zhao, XS
ACTA PHYSICO-CHIMICA SINICA, 2003, 19 (08) : 751 - 756
[47] New ab initio potential energy surface for the (HOCO+-He) van der Waals complex
Hammami, K
Jaidane, N
Ben Lakhdar, Z
Spielfiedel, A
Feautrier, N
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (03): : 1325 - 1330
[48] New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2 Π) by He
Kalugina, Yulia
Lique, Francois
Marinakis, Sarantos
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (26) : 13500 - 13507
[49] Modeling of vibrational energy levels of methane from the Ab initio constructed potential energy surface
A. V. Nikitin
Optics and Spectroscopy, 2009, 106 : 176 - 182
[50] Modeling of vibrational energy levels of methane from the Ab initio constructed potential energy surface
Nikitin, A. V.
OPTICS AND SPECTROSCOPY, 2009, 106 (02) : 176 - 182

← 1 2 3 4 5 →