TY - JOUR
T1 - An improved iterative maximum overlap approximation method
AU - Zheng, Fang
AU - Zhan, Chang Guo
N1 - Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1990/2
Y1 - 1990/2
N2 - 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 indicates that the idea stated in this paper is reasonable.
AB - 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 indicates that the idea stated in this paper is reasonable.
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U2 - 10.1016/0166-1280(90)85126-8
DO - 10.1016/0166-1280(90)85126-8
M3 - Article
AN - SCOPUS:44949268270
SN - 0166-1280
VL - 205
SP - 267
EP - 277
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - C
ER -