APPROXIMATE CALCULATION OF THE MATRIX-ELEMENTS OF COULOMB AND EXCHANGE OPERATORS FOR THE CORE ELECTRONS OF THE ATOMS LI THROUGH AR

被引：8

作者：

MONTAGNANI, R

SALVETTI, O

机构：

来源：

THEORETICA CHIMICA ACTA | 1984年 / 64卷 / 05期

关键词：

D O I：

10.1007/BF00548947

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：371 / 381

页数：11

共 29 条

[1] 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

[2] ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .2. [J].

BONIFACIC, V ;

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1507-1508

[3] ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1. [J].

BONIFACIC, V ;

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2779-2786

[4] COMPARISON OF SEMI-LOCAL AND NONLOCAL PSEUDOPOTENTIAL TECHNIQUES - CALCULATIONS ON FE AND FEH+ [J].

DIXON, RN ;

ROBERTSON, IL .

MOLECULAR PHYSICS, 1979, 37 (04) :1223-1237

[5] GROUND AND LOW-LYING EXCITED POTENTIAL CURVES OF SO - PSEUDOPOTENTIAL MULTI-STRUCTURE VALENCE-BOND CALCULATION [J].

DIXON, RN ;

TASKER, PW ;

BALINTKURTI, GG .

MOLECULAR PHYSICS, 1977, 34 (05) :1455-1471

[6]

DIXON RN, 1976, MOL PHYS, V32, P1651

[7] Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms [J].

Dunning, T. H., Jr. .

CHEMICAL PHYSICS LETTERS, 1970, 7 (04) :423-427

[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[9] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[10] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .4. REPRESENTATION OF POLARIZATION FUNCTIONS FOR FIRST ROW ATOMS AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) :3958-&

← 1 2 3 →