An ab initio investigation of the He-H2O complex

被引：32

作者：

Calderoni, G

Cargnoni, F

Raimondi, M

机构：

[1] CNR, ISTM, I-20133 Milan, Italy

[2] Univ Milan, Dipartimento Chim Fis & Elettrochim, I-20133 Milan, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 370卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(03)00089-7

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：

We determined the potential energy surface (PES) of the He-H2O complex by means of Coupled-Cluster, Moller-Plesset, and valence bond calculations. The main features of the different PES are discussed and compared to previous literature results. We determined the rotovibrational structure of the complex under the assumption that the water molecule rotates freely. Whatever the computational scheme, the complex is predicted to have a single bound vibrational state and three rotational excitations. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：233 / 239

页数：7

共 35 条

[1] Vibrational frequency shift of HF in helium clusters: Quantum simulation and experiment [J].