APPROXIMATION OF MOLECULAR ELECTROSTATIC POTENTIALS

被引：0
|
作者：
KOSTER, AM
KOLLE, C
JUG, K
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 02期
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D O I：
暂无
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：
A new method is presented for the approximation of molecular electrostatic potentials. The method is designed to fit the asymptotic values of the exact molecular electrostatic potential at the nuclei and at large distances where it approaches the multipole expansion. The method is applied to LiF, H2O, NH3, and C6H6 to demonstrate its suitability.
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页码：1224 / 1229
页数：6
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