Valence bonds in solid hydrogen under pressure

被引：4
|
作者：
Vianna, RO [1 ]
Chacham, H [1 ]
机构：
[1] Univ Fed Minas Gerais, ICEx, Dept Fis, BR-30123970 Belo Horizonte, MG, Brazil
来源：
JOURNAL OF CHEMICAL PHYSICS | 1998年 / 109卷 / 23期
关键词：
D O I：
10.1063/1.477727
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 present a description of the valence bonding in solid hydrogen under pressure, through ab initio valence bond calculations on a small cluster. Our results show a huge increase in charge transfer components of the ground state wave function at intermolecular separations around 1.7 Angstrom. This provides an explanation, in terms of chemical bonding, for the origin of the observed modifications in the structural and electronic properties of solid hydrogen at that intermolecular separation range. (C) 1998 American Institute of Physics. [S0021-9606(98)30147-6].
引用
收藏
页码：10316 / 10320
页数：5
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