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An improved iterative maximum overlap approximation method

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成果类型:
期刊论文
作者:
ZHENG, F;ZHAN, CG
作者机构:
[ZHENG, F; ZHAN, CG] CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN, PEOPLES R CHINA.
语种:
英文
期刊:
Computational and Theoretical Chemistry
ISSN:
2210-271X
年:
1990
卷:
205
页码:
267-277
机构署名:
本校为第一机构
院系归属:
化学学院
摘要:
A new formula for calculating bond energy has been suggested in order to improve the iterative maximum overlap approximation method and to describe clearly the physical picture determining molecular geometry according to the principle of hybridization. By use of this formula, one can directly work out the equilibrium internuclear distances on the condition that the sum of bond energies in a molecule is maximum. The improved method has been examined by being applied to some alkanes and silanes, the agreement with experimental results...

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