A density functional study of the xenon dihydride-water complex

被引：29
作者：
Berski, S
Lundell, J
Latajka, Z
机构：
[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland
[2] Univ Helsinki, Phys Chem Lab, FIN-00014 Helsinki, Finland
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 552卷
关键词：
dihydrogen bond; density functional methods; electron localization function; xenon dihydrogen; water complexes;
D O I：
10.1016/S0022-2860(00)00486-5
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 XeH2-H2O complex has been studied using DFT theory employing various standard basis sets. The complex was found to involve an unconventional dihydrogen bond, i.e. both complex subunits interact via hydrogens (Xe-H ... H-O). The DFT calculations predict an interaction energy of moderate strength (ca. -10 kT mol(-1)) and large perturbations of the vibrational spectrum of the complex is noted. Electron localization function analysis has been employed to study the bonding properties of the XeH2-H2O complex, and the interaction between XeH2 and H2O was found to be mainly of electrostatic origin. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：223 / 232
页数：10
相关论文
共 35 条
1234