Orbital representation of kinetic energy pressure

被引：16

作者：

Fakhraee, S. ^{[2
]}

Azami, S. M. ^{[1
]}

机构：

[1] Univ Yasuj, Dept Chem, Coll Sci, Yasuj 75914, Iran

[2] Payame Noor Univ, Dept Chem, Coll Sci, Shiraz 71365944, Iran

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 08期

关键词：

carbon nanotubes; HF calculations; hydrogen neutral molecules; intermolecular forces; kinetic theory; matrix algebra; orbital calculations; INTERNAL-ROTATION; MOLECULAR-INTERACTIONS; DECOMPOSITION;

D O I：

10.1063/1.3077026

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 kinetic energy pressure (KEP) is quantified in terms of displaced charges and their orbital representations. Two deformation density matrices are introduced to separate reorganization of the electron density due to Pauli antisymmetrization from that of orbital relaxation. The formalism is applied to interaction of carbon nanotubes with hydrogen molecule and the results confirmed that KEP has the main contribution to such interaction. Also, it was found that the contribution of KEP can be easily traced in the complex formation.

引用

页数：5

共 20 条

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