THE H = 0 TERM IN COULOMB SUMS BY THE EWALD TRANSFORMATION

被引：41

作者：

DEEM, MW ^{[1
]}

NEWSAM, JM ^{[1
]}

SINHA, SK ^{[1
]}

机构：

[1] EXXON RES & ENGN CO,CLINTON TOWNSHIP,ROUTE 22 E,ANNANDALE,NJ 08801

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 21期

关键词：

D O I：

10.1021/j100384a066

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：

An explicit, surface integral formulation of the h = 0 term in the reciprocal space component of the Ewald transformation for Coulomb sums in the general case is derived, and the magnitude of this term is calculated for six representative noncentrosymmetric crystal structures. © 1990 American Chemical Society.

引用

页码：8356 / 8359

页数：4

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