EFFECTIVE CORE POTENTIAL CALCULATIONS ON SMALL MOLECULES CONTAINING TRANSITION-METAL ATOMS

被引：40

作者：

GROPEN, O ^{[1
]}

WAHLGREN, U ^{[1
]}

PETTERSSON, L ^{[1
]}

机构：

[1] UNIV STOCKHOLM,INST THEORET PHYS,S-11346 STOCKHOLM,SWEDEN

来源：

CHEMICAL PHYSICS | 1982年 / 66卷 / 03期

关键词：

D O I：

10.1016/0301-0104(82)88047-6

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：459 / 464

页数：6

共 18 条

[1] NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS
BARTHELAT, JC
DURAND, P
SERAFINI, A
[J]. MOLECULAR PHYSICS, 1977, 33 (01) : 159 - 180
[2] ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1.
BONIFACIC, V
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) : 2779 - 2786
[3] PSEUDOPOTENTIAL AND EFFECTIVE-POTENTIAL SCF THEORY AND ITS APPLICATION TO COMPOUNDS OF HEAVY ELEMENTS
EWIG, CS
VANWAZER, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (09) : 4035 - 4041
[4] EFFECTIVE CORE POTENTIAL CALCULATIONS ON THE NIH4(2-) ION AS A TEST CASE FOR STUDYING ROTATIONAL BARRIERS
GROPEN, O
WAHLGREN, U
PETTERSSON, L
[J]. CHEMICAL PHYSICS, 1982, 66 (03) : 453 - 458
[5] MODEL POTENTIAL SCF CALCULATIONS ON CL2, BR2, AND I2
GROPEN, O
HUZINAGA, S
MCLEAN, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (01) : 402 - 406
[6] GTO BASIS SETS FOR HEAVIER ELEMENTS
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (09) : 4245 - 4245
[7] ABINITIO EFFECTIVE CORE POTENTIALS - REDUCTION OF ALL-ELECTRON MOLECULAR-STRUCTURE CALCULATIONS TO CALCULATIONS INVOLVING ONLY VALENCE-ELECTRONS
KAHN, LR
BAYBUTT, P
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) : 3826 - 3853
[8] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[9] GAUSSIAN BASIS SETS SUITABLE FOR ACCURATE VALENCE-SHELL CALCULATIONS USING MODEL POTENTIAL METHOD
MCWILLIAMS, D
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (11) : 4678 - 4684
[10] PETTERSSON LGM, UNPUB

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