TRANSFERABILITY OF THE ELECTRONIC-STRUCTURE CHARACTERISTICS OF SATURATED MOLECULES

被引：19
|
作者：
GINEITYTE, V [1 ]
SHATKOVSKAYA, D [1 ]
机构：
[1] VILNIUS UNIV,VILNIUS 232054,LITHUANIA,USSR
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1991年 / 39卷 / 01期
关键词：
D O I：
10.1002/qua.560390104
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 common quantum mechanical problem for the total class of saturated hydrocarbons has been stated and solved within the framework of the effective Hamiltonian method. A quantum mechanical substantiation of the transferability of the electronic structure characteristics (bond dipole moments, bond energies, and bond force constants) as well as the investigation of the origin of transferability have been considered for the stated class of chemical compounds.
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页码：11 / 17
页数：7
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