Theoretical studies of large water clusters: (H2O)(28), (H2O)(29), (H2O)(30), and (H2O)(31) hexakaidecahedral structures

被引：29
|
作者：
Khan, A
机构：
[1] Chemistry Department, Pennsylvania State University, DuBois
来源：
JOURNAL OF CHEMICAL PHYSICS | 1997年 / 106卷 / 13期
关键词：
D O I：
10.1063/1.473601
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 28, 29, 30, and 31 mer hexakaidecahedral water clusters were studied by applying the intermediate neglect of differential overlap self-consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The most stable 29 and 30 mer clusters have one and two water molecules, respectively within the cavity of the distorted hexakaidecahedral cage with stabilization energy/monomer values of around 10.9 and 11.0 kcal, respectively. The 31 mer cluster with three water molecules within the cavity is less stable than the isomer with two molecules within the cavity and the third one bonded outside of the cage by around 3 kcal/mol. (C) 1997 American Institute of Physics.
引用
收藏
页码：5537 / 5540
页数：4
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