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
收藏
页码：233 / 239
页数：7
相关论文
共 50 条
  • [1] An accurate ab initio potential energy surface of He-H2O
    Tao, F.-M.
    Li, Z.
    Pan, Y.-H.
    Chemical Physics Letters, 255 (1-3):
  • [2] An accurate ab initio potential energy surface of He-H2O
    Tao, FM
    Li, ZR
    Pan, YK
    CHEMICAL PHYSICS LETTERS, 1996, 255 (1-3) : 179 - 186
  • [3] Ab initio potential energy surface and second virial coefficient for He-H2O complex
    Patkowski, K
    Korona, T
    Moszynski, R
    Jeziorski, B
    Szalewicz, K
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 591 : 231 - 243
  • [4] Counterpoise procedure and equilibrium geometry of He-H2O complex
    Li, ZR
    Tao, FM
    Yun, KP
    Wu, D
    Luan, T
    Feng, JK
    Sun, JZ
    ACTA CHIMICA SINICA, 1998, 56 (03) : 308 - 311
  • [5] HELIUM ATOM AS A PROBE OF MOLECULAR SHAPE AND PROPERTIES - HE-H2O COMPLEX
    KUKAWSKATARNAWSKA, B
    CHALASINSKI, G
    SZCZESNIAK, MM
    JOURNAL OF MOLECULAR STRUCTURE, 1993, 297 : 313 - 325
  • [6] Rovibrational states of the H2O-H2 complex: An ab initio calculation
    van der Avoird, Ad
    Nesbitt, David J.
    JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (04):
  • [7] On the phase equilibria of the He-H2O mixture: Perturbation theory results
    Scalise, OH
    JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (22): : 9527 - 9529
  • [8] Ab initio investigation of the H2O2 + F elementary reaction
    Bahri, H.
    Bahri, M.
    Fernandez-Ramos, A.
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 1087 : 12 - 17
  • [9] AB-INITIO CALCULATIONS ON INTERMOLECULAR FORCES - SYSTEMS HE HF AND HE H2O
    LISCHKA, H
    CHEMICAL PHYSICS LETTERS, 1973, 20 (05) : 448 - 453
  • [10] AB-INITIO CALCULATIONS ON HE2H+
    POSHUSTA, RD
    SIEMS, WE
    JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (04): : 1995 - &
12345