The ab initio potential energy surface and spectroscopic constants of HOCl

被引：21

作者：

Koput, J

Peterson, KA

机构：

[1] Adam Mickiewicz Univ, Dept Chem, PL-60780 Poznan, Poland

[2] Washington State Univ, Dept Chem, Richland, WA 99352 USA

[3] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 283卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(97)01348-1

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 potential energy surface of hypochlorous acid, HOCl, has been determined from large-scale ab initio calculations using the coupled-cluster method CCSD(T). with basis sets of quadruple-and quintuple-zeta quality. The effect of core-electron correlation on the calculated structural parameters has been investigated. The vibrational-rotational energy levels of the three isotopic species of HOCl have then been calculated using the variational method and have been further characterized by the spectroscopic constants determined using the perturbational approach. The spectroscopic constants determined, are found to be in excellent agreement with experimental data. (C) 1998 Elsevier Science B.V.

引用

页码：139 / 146

页数：8

共 27 条

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[Anonymous], 1982, Molecular vibrational-rotational spectra

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