A stationary principle for discontinuous trial functions and a framework for zero-differential-overlap theories of electronic structure

被引:18
作者
Weare, J. H. [1 ]
Parr, R. G. [1 ]
机构
[1] Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA
关键词
D O I
10.1016/0009-2614(67)80030-7
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
引用
收藏
页码:349 / 350
页数:2
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共 8 条
[1]   APPLICABILITY OF APPROXIMATE QUANTUM-MECHANICAL WAVE FUNCTIONS HAVING DISCONTINUITIES IN THEIR FIRST DERIVATIVES [J].
HIRSCHFELD, J ;
NAZAROFF, GV .
JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (05) :1666-&
[2]   VARIATIONAL METHODS FOR PERIODIC LATTICES [J].
KOHN, W .
PHYSICAL REVIEW, 1952, 87 (03) :472-481
[3]  
MARCUS PM, 1967, RC1788 IBM
[4]   THE VALENCE-BOND THEORY OF MOLECULAR STRUCTURE .3. CYCLOBUTADIENE AND BENZENE [J].
MCWEENY, R .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1955, 227 (1170) :288-312
[5]   A SEMI-EMPIRICAL THEORY OF THE ELECTRONIC SPECTRA AND ELECTRONIC STRUCTURE OF COMPLEX UNSATURATED MOLECULES .1. [J].
PARISER, R ;
PARR, RG .
JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (03) :466-471
[6]   ELECTRON INTERACTION IN UNSATURATED HYDROCARBONS [J].
POPLE, JA .
TRANSACTIONS OF THE FARADAY SOCIETY, 1953, 49 (12) :1375-1385
[7]   COMPOSITE WAVE VARIATIONAL METHOD FOR SOLUTION OF ENERGY-BAND PROBLEM IN SOLIDS [J].
SCHLOSSER, H ;
MARCUS, PM .
PHYSICAL REVIEW, 1963, 131 (06) :2529-&
[8]   EXTRAORDINARY BASIC FUNCTIONS IN VALENCE THEORY [J].
SNYDER, LC ;
PARR, RG .
JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (05) :1661-&