EFFECTIVE CORE POTENTIAL CALCULATIONS ON THE NIH4(2-) ION AS A TEST CASE FOR STUDYING ROTATIONAL BARRIERS

被引：20

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)88046-4

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：453 / 458

页数：6

共 22 条

[1] VALENCE BAND AND ZN 3D-ENERGY LEVELS IN ME2ZN FROM PHOTOELECTRON-SPECTRA AND PSEUDOPOTENTIAL ABINITIO CALCULATIONS - ELECTRIC-FIELD GRADIENTS IN GAS-PHASE ZN COMPOUNDS
BANCROFT, GM
CREBER, DK
RATNER, MA
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TOPIOL, S
[J]. CHEMICAL PHYSICS LETTERS, 1977, 50 (02) : 233 - 238
[2] 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
[3] ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1.
BONIFACIC, V
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) : 2779 - 2786
[4] PSEUDOPOTENTIAL EVALUATION OF THE GROUND-STATE POTENTIAL CURVES FOR THE CL-2 AND BR-2 MOLECULES
DAS, G
[J]. CHEMICAL PHYSICS LETTERS, 1981, 79 (02) : 305 - 309
[5] A PSEUDOPOTENTIAL STUDY OF THE IRON-SERIES TRANSITION-METAL HYDRIDES
DAS, G
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10) : 5766 - 5774
[6] 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
[7] 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
[8] GROPEN O, UNPUB
[9] GTO BASIS SETS FOR HEAVIER ELEMENTS
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (09) : 4245 - 4245
[10] 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

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