Exploration of the NH3-H2 van der Waals interaction by high level ab initio calculations

被引：11

作者：

Mladenovic, Mirjana ^{[1
]}

Lewerenz, Marius ^{[1
]}

Cilpa, Geraldine ^{[1
]}

Rosmus, Pavel ^{[1
]}

Chambaud, Gilberte ^{[1
]}

机构：

[1] Univ Paris Est, CNRS, MSME FRE3160, Lab Modelisat & Simulat, F-77454 Marne La Vallee, France

来源：

CHEMICAL PHYSICS | 2008年 / 346卷 / 1-3期

关键词：

ab initio calculations; NH3-H-2; potential energy surface; van der Waals complexes; BSSE; electric properties;

D O I：

10.1016/j.chemphys.2008.03.004

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 for the van der Waals complex between ammonia and the hydrogen molecule has been studied by means of the coupled cluster CCSD(T) method and aug-cc-pVXZ (X = D, T, Q 5) basis sets and with inclusion of the Boys and Bernardi counterpoise correction. For sufficiently large basis sets the only true electronic minimum energy structure of NH3-H-2 is found to possess C-3v point group symmetry. Various minimum energy paths for the relative motion of NH3 and H-2 are analysed in order to understand the topography of the intermolecular potential. The complete basis set limit for the electronic dissociation energy is estimated to be about 253 cm(-1) at the CCSD(T) level. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：237 / 246

页数：10

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