CONVERGENCE OF THE BERTAUT SERIES AND THE CALCULATION OF THE ELECTROSTATIC ENERGY OF AN EXTENDED CRYSTALLINE LATTICE

被引：18

作者：

JENKINS, HDB

PRATT, KF

机构：

[1] School of Chemistry and Molecular Sciences, University of Warwick Coventry, West Midiands

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 62卷 / 03期

关键词：

D O I：

10.1016/0009-2614(79)80732-0

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：

Computations are reported which enable the prediction of the necessary truncation of the Bertaut series for various charge density functions consistent with various degrees of convergence. The results are sufficiently extensive to be applicable to almost all lattices. © 1979.

引用

页码：416 / 420

页数：5

共 9 条

[1]

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[2]

BLEANY BJ, 1965, ELECTRICITY MAGNETIS

[3]

Jenkins HDB, 1971, CHEM PHYS LETT, V9, P473, DOI 10.1016/0009-2614(71)80273-7

[4] SINGLE ION PROPERTIES BY LATTICE ENERGY MINIMIZATION - PERCHLORATE ION, CLO-4(-) [J].

JENKINS, HDB .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1978, 74 :968-981

[5]

JENKINS HDB, 1973, CHEM PHYS LETT, V20, P155

[6]

JENKINS HDB, UNPUBLISHED

[7] OPTIMUM ATOMIC SHAPE FOR BERTAUT SERIES [J].

JONES, RE ;

TEMPLETON, DH .

JOURNAL OF CHEMICAL PHYSICS, 1956, 25 (05) :1062-1063

[8] RATE OF CONVERGENCE OF MADELUNG SERIES BY THE METHOD OF BERTAUT [J].

TEMPLETON, DH .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (09) :1629-1630

[9]

1977, NAG FORTRAN ROUTINES

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