NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS

被引：342

作者：

BARTHELAT, JC

DURAND, P

SERAFINI, A

机构：

[1] UNIV TOULOUSE 3,PHYS QUANT LAB,F-31077 TOULOUSE,FRANCE

[2] CNRS,CHIM COORDINATION LAB,F-31030 TOULOUSE,FRANCE

来源：

MOLECULAR PHYSICS | 1977年 / 33卷 / 01期

关键词：

D O I：

10.1080/00268977700103141

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

页码：159 / 180

页数：22

共 25 条

[1]

ABRAMOWITZ M, 1970, HDB MATH FUNCTIONS, P443

[2]

Bardsley J. N., 1974, Case Studies in Atomic Physics, V4, P299

[3] ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].

BOYS, SF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554

[4] ACCURACY AND LIMITATIONS OF PSEUDOPOTENTIAL METHOD [J].

CHANG, TC ;

HABITZ, P ;

PITTEL, B ;

SCHWARZ, WHE .

THEORETICA CHIMICA ACTA, 1974, 34 (04) :263-275

[5]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[6] PSEUDOPOTENTIAL SCF METHOD FOR VALENCE-ONLY MOLECULAR CALCULATIONS [J].

COFFEY, P ;

EWIG, CS ;

VANWAZER, JR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (07) :1656-1662

[7] GENERAL PSEUDOPOTENTIAL MODEL FOR MOLECULES WITH MANY VALENCE-ELECTRONS [J].

DIXON, RN ;

HUGO, JMV .

MOLECULAR PHYSICS, 1975, 29 (03) :953-970

[8] THEORETICAL METHOD TO DETERMINE ATOMIC PSEUDOPOTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS OF MOLECULES AND SOLIDS [J].

DURAND, P ;

BARTHELAT, JC .

THEORETICA CHIMICA ACTA, 1975, 38 (04) :283-302

[9]

DURAND P, 1976, LOCALIZATION DELOCAL, V2, P91

[10] PSEUDOPOTENTIAL AND EFFECTIVE-POTENTIAL SCF THEORY AND ITS APPLICATION TO COMPOUNDS OF HEAVY ELEMENTS [J].

EWIG, CS ;

VANWAZER, JR .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (09) :4035-4041

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