The anionic complex Cl-•••HCCH:: Results of large-scale coupled cluster calculations

被引：9

作者：

Botschwina, P ^{[1
]}

Oswald, R ^{[1
]}

机构：

[1] Univ Gottingen, Inst Phys Chem, D-37077 Gottingen, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 117卷 / 10期

关键词：

D O I：

10.1063/1.1497643

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：

On the basis of large-scale coupled-cluster calculations the dissociation energy of the complex Cl-. HCCH is predicted to be D-0=3600 cm(-1), with an uncertainty of the order of 1%. The ground state rotational constant is obtained to be 2053 (10) MHz and the wave number of the hydrogen-bonded CH stretching vibration is 2877+/-10 cm(-1). Anharmonicity constants for the stretching vibrations are discussed in comparison with those calculated earlier for Br-. HCCH and I-. HCCH.

引用

页码：4800 / 4802

页数：3

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