Theoretical studies of tetrakaidecahedral structures of (H2O)(24), (H2O)(25) and (H2O)(26) clusters

被引：25
作者：
Khan, A
机构：
[1] Chemistry Department, Pennsylvania State University, DuBois
来源：
CHEMICAL PHYSICS LETTERS | 1996年 / 253卷 / 3-4期
关键词：
D O I：
10.1016/0009-2614(96)00260-6
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 structures and stabilities of 24-, 25- and 26-mer 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 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25- and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.
引用
收藏
页码：299 / 304
页数：6
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