EXTENDED GAUSSIAN-TYPE VALENCE BASIS-SETS FOR CALCULATIONS INVOLVING NON-EMPIRICAL CORE PSEUDOPOTENTIALS

被引：206

作者：

BOUTEILLER, Y

MIJOULE, C

NIZAM, M

BARTHELAT, JC

DAUDEY, JP

PELISSIER, M

SILVI, B

机构：

[1] UNIV PAUL SABATIER,PHYS QUANT LAB,UA 505,F-31077 TOULOUSE,FRANCE

[2] UNIV PARIS 06,SPECTROCHIM MOLEC LAB,UA 508,F-75230 PARIS 05,FRANCE

来源：

MOLECULAR PHYSICS | 1988年 / 65卷 / 02期

关键词：

D O I：

10.1080/00268978800101041

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：295 / 312

页数：18

共 28 条

[1] A SCRF-CNDO/2 STUDY ON PROTON CONDUCTIVITY MECHANISMS IN HYDRONIUM PERCHLORATE - TOWARDS A QUANTUM CHEMICAL REPRESENTATION OF DEFECTS AND IMPURITIES IN CRYSTALS [J].

ANGYAN, J ;

ALLAVENA, M ;

PICARD, M ;

POTIER, A ;

TAPIA, O .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (09) :4723-4733

[2] ELECTROSTATIC INTERACTIONS IN 3-DIMENSIONAL SOLIDS - SELF-CONSISTENT MADELUNG POTENTIAL (SCMP) APPROACH [J].

ANGYAN, JG ;

SILVI, B .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (12) :6957-6966

[3]

Barthelat J, 1978, GAZZ CHIM ITAL, V108, P225

[4] NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J].

BARTHELAT, JC ;

DURAND, P ;

SERAFINI, A .

MOLECULAR PHYSICS, 1977, 33 (01) :159-180

[5]

BINKLEY JS, 1981, 406 QUANT CHEM PROG

[6] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 1ST-ROW TRANSITION-ELEMENTS [J].

DOLG, M ;

WEDIG, U ;

STOLL, H ;

PREUSS, H .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) :866-872

[7] TREATMENT OF COULOMB INTERACTIONS IN HARTREE-FOCK CALCULATIONS OF PERIODIC-SYSTEMS [J].

DOVESI, R ;

PISANI, C ;

ROETTI, C ;

SAUNDERS, VR .

PHYSICAL REVIEW B, 1983, 28 (10) :5781-5792

[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]

GLASER L, 1977, CHEM REV, V75, P21

[10]

HANNAY NB, 1976, TREATISE SOLID STATE

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