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ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS - POTENTIALS FOR MAIN GROUP ELEMENTS NA TO BI
被引:3528
作者
:
WADT, WR
论文数:
0
引用数:
0
h-index:
0
WADT, WR
HAY, PJ
论文数:
0
引用数:
0
h-index:
0
HAY, PJ
机构
:
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1985年
/ 82卷
/ 01期
关键词
:
D O I
:
10.1063/1.448800
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
收藏
页码:284 / 298
页数:15
相关论文
共 52 条
[1]
PSEUDOPOTENTIALS THAT WORK - FROM H TO PU
[J].
BACHELET, GB
论文数:
0
引用数:
0
h-index:
0
机构:
BELL TEL LABS INC,MURRAY HILL,NJ 07974
BELL TEL LABS INC,MURRAY HILL,NJ 07974
BACHELET, GB
;
HAMANN, DR
论文数:
0
引用数:
0
h-index:
0
机构:
BELL TEL LABS INC,MURRAY HILL,NJ 07974
BELL TEL LABS INC,MURRAY HILL,NJ 07974
HAMANN, DR
;
SCHLUTER, M
论文数:
0
引用数:
0
h-index:
0
机构:
BELL TEL LABS INC,MURRAY HILL,NJ 07974
BELL TEL LABS INC,MURRAY HILL,NJ 07974
SCHLUTER, M
.
PHYSICAL REVIEW B,
1982,
26
(08)
:4199
-4228
[2]
Barthelat J, 1978, GAZZ CHIM ITAL, V108, P225
[3]
NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS
[J].
BARTHELAT, JC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOULOUSE 3,PHYS QUANT LAB,F-31077 TOULOUSE,FRANCE
BARTHELAT, JC
;
DURAND, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOULOUSE 3,PHYS QUANT LAB,F-31077 TOULOUSE,FRANCE
DURAND, P
;
SERAFINI, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOULOUSE 3,PHYS QUANT LAB,F-31077 TOULOUSE,FRANCE
SERAFINI, A
.
MOLECULAR PHYSICS,
1977,
33
(01)
:159
-180
[4]
RELATIVISTIC EFFECTS IN ABINITIO EFFECTIVE CORE POTENTIAL STUDIES OF HEAVY-METAL COMPOUNDS - APPLICATION TO HGCL2, AUCL, AND PTH
[J].
BASCH, H
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Bar Ilan University, Ramat Gan
BASCH, H
;
TOPIOL, S
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Bar Ilan University, Ramat Gan
TOPIOL, S
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(02)
:802
-814
[5]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .4.
[J].
BONIFACIC, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
BONIFACIC, V
;
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
HUZINAGA, S
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
64
(03)
:956
-960
[6]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .2.
[J].
BONIFACIC, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
BONIFACIC, V
;
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
HUZINAGA, S
.
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
(04)
:1507
-1508
[7]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1.
[J].
BONIFACIC, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA, DEPT CHEM, EDMONTON, ALBERTA, CANADA
UNIV ALBERTA, DEPT CHEM, EDMONTON, ALBERTA, CANADA
BONIFACIC, V
;
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA, DEPT CHEM, EDMONTON, ALBERTA, CANADA
UNIV ALBERTA, DEPT CHEM, EDMONTON, ALBERTA, CANADA
HUZINAGA, S
.
JOURNAL OF CHEMICAL PHYSICS,
1974,
60
(07)
:2779
-2786
[8]
IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS
[J].
CHRISTIANSEN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
CHRISTIANSEN, PA
;
LEE, YS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
LEE, YS
;
PITZER, KS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
PITZER, KS
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(11)
:4445
-4450
[9]
IMPROVED ABINITIO EFFECTIVE POTENTIALS FOR AR, KR, AND XE WITH APPLICATIONS TO THEIR HOMONUCLEAR DIMERS
[J].
CHRISTIANSEN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
CHRISTIANSEN, PA
;
PITZER, KS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
PITZER, KS
;
LEE, YS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
LEE, YS
;
YATES, JH
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
YATES, JH
;
ERMLER, WC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
ERMLER, WC
;
WINTER, NW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
WINTER, NW
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(11)
:5410
-5415
[10]
SPIN-ORBIT-COUPLING AND INELASTIC TRANSITIONS IN COLLISIONS OF O(1D) WITH AR, KR, AND XE
[J].
COHEN, JS
论文数:
0
引用数:
0
h-index:
0
机构:
Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos
COHEN, JS
;
WADT, WR
论文数:
0
引用数:
0
h-index:
0
机构:
Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos
WADT, WR
;
HAY, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos
HAY, PJ
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(07)
:2955
-2965
←
1
2
3
4
5
6
→
共 52 条
[1]
PSEUDOPOTENTIALS THAT WORK - FROM H TO PU
[J].
BACHELET, GB
论文数:
0
引用数:
0
h-index:
0
机构:
BELL TEL LABS INC,MURRAY HILL,NJ 07974
BELL TEL LABS INC,MURRAY HILL,NJ 07974
BACHELET, GB
;
HAMANN, DR
论文数:
0
引用数:
0
h-index:
0
机构:
BELL TEL LABS INC,MURRAY HILL,NJ 07974
BELL TEL LABS INC,MURRAY HILL,NJ 07974
HAMANN, DR
;
SCHLUTER, M
论文数:
0
引用数:
0
h-index:
0
机构:
BELL TEL LABS INC,MURRAY HILL,NJ 07974
BELL TEL LABS INC,MURRAY HILL,NJ 07974
SCHLUTER, M
.
PHYSICAL REVIEW B,
1982,
26
(08)
:4199
-4228
[2]
Barthelat J, 1978, GAZZ CHIM ITAL, V108, P225
[3]
NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS
[J].
BARTHELAT, JC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOULOUSE 3,PHYS QUANT LAB,F-31077 TOULOUSE,FRANCE
BARTHELAT, JC
;
DURAND, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOULOUSE 3,PHYS QUANT LAB,F-31077 TOULOUSE,FRANCE
DURAND, P
;
SERAFINI, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOULOUSE 3,PHYS QUANT LAB,F-31077 TOULOUSE,FRANCE
SERAFINI, A
.
MOLECULAR PHYSICS,
1977,
33
(01)
:159
-180
[4]
RELATIVISTIC EFFECTS IN ABINITIO EFFECTIVE CORE POTENTIAL STUDIES OF HEAVY-METAL COMPOUNDS - APPLICATION TO HGCL2, AUCL, AND PTH
[J].
BASCH, H
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Bar Ilan University, Ramat Gan
BASCH, H
;
TOPIOL, S
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Bar Ilan University, Ramat Gan
TOPIOL, S
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(02)
:802
-814
[5]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .4.
[J].
BONIFACIC, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
BONIFACIC, V
;
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
HUZINAGA, S
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
64
(03)
:956
-960
[6]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .2.
[J].
BONIFACIC, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
BONIFACIC, V
;
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON,ALBERTA,CANADA
HUZINAGA, S
.
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
(04)
:1507
-1508
[7]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1.
[J].
BONIFACIC, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA, DEPT CHEM, EDMONTON, ALBERTA, CANADA
UNIV ALBERTA, DEPT CHEM, EDMONTON, ALBERTA, CANADA
BONIFACIC, V
;
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA, DEPT CHEM, EDMONTON, ALBERTA, CANADA
UNIV ALBERTA, DEPT CHEM, EDMONTON, ALBERTA, CANADA
HUZINAGA, S
.
JOURNAL OF CHEMICAL PHYSICS,
1974,
60
(07)
:2779
-2786
[8]
IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS
[J].
CHRISTIANSEN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
CHRISTIANSEN, PA
;
LEE, YS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
LEE, YS
;
PITZER, KS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
PITZER, KS
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(11)
:4445
-4450
[9]
IMPROVED ABINITIO EFFECTIVE POTENTIALS FOR AR, KR, AND XE WITH APPLICATIONS TO THEIR HOMONUCLEAR DIMERS
[J].
CHRISTIANSEN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
CHRISTIANSEN, PA
;
PITZER, KS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
PITZER, KS
;
LEE, YS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
LEE, YS
;
YATES, JH
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
YATES, JH
;
ERMLER, WC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
ERMLER, WC
;
WINTER, NW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
WINTER, NW
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(11)
:5410
-5415
[10]
SPIN-ORBIT-COUPLING AND INELASTIC TRANSITIONS IN COLLISIONS OF O(1D) WITH AR, KR, AND XE
[J].
COHEN, JS
论文数:
0
引用数:
0
h-index:
0
机构:
Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos
COHEN, JS
;
WADT, WR
论文数:
0
引用数:
0
h-index:
0
机构:
Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos
WADT, WR
;
HAY, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos
HAY, PJ
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(07)
:2955
-2965
←
1
2
3
4
5
6
→