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MODEL POTENTIAL CALCULATIONS FOR 2ND-ROW TRANSITION-METAL MOLECULES WITHIN THE LOCAL-SPIN-DENSITY METHOD
被引:169
作者
:
ANDZELM, J
论文数:
0
引用数:
0
h-index:
0
ANDZELM, J
RADZIO, E
论文数:
0
引用数:
0
h-index:
0
RADZIO, E
SALAHUB, DR
论文数:
0
引用数:
0
h-index:
0
SALAHUB, DR
机构
:
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1985年
/ 83卷
/ 09期
关键词
:
D O I
:
10.1063/1.449027
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:4573 / 4580
页数:8
相关论文
共 46 条
[1]
MODEL POTENTIAL STUDY OF THE INTERACTIONS IN AR2, KR2 AND XE2 DIMERS
[J].
ANDZELM, J
论文数:
0
引用数:
0
h-index:
0
ANDZELM, J
;
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
HUZINAGA, S
;
KLOBUKOWSKI, M
论文数:
0
引用数:
0
h-index:
0
KLOBUKOWSKI, M
;
RADZIO, E
论文数:
0
引用数:
0
h-index:
0
RADZIO, E
.
MOLECULAR PHYSICS,
1984,
52
(06)
:1495
-1513
[2]
ANDZELM J, J COMPUT CHEM
[3]
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
[4]
PSEUDOPOTENTIAL SCF-MO STUDIES OF HYPERVALENT COMPOUNDS .4. STRUCTURE, VIBRATIONAL ASSIGNMENTS, AND INTRAMOLECULAR FORCES IN IF7
[J].
BARTELL, LS
论文数:
0
引用数:
0
h-index:
0
BARTELL, LS
;
ROTHMAN, MJ
论文数:
0
引用数:
0
h-index:
0
ROTHMAN, MJ
;
GAVEZZOTTI, A
论文数:
0
引用数:
0
h-index:
0
GAVEZZOTTI, A
.
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(08)
:4136
-4143
[5]
Barthelat J, 1978, GAZZ CHIM ITAL, V108, P225
[6]
LCAO LOCAL-SPIN-DENSITY AND X-ALPHA CALCULATIONS FOR CR-2 AND MO-2
[J].
BAYKARA, NA
论文数:
0
引用数:
0
h-index:
0
BAYKARA, NA
;
MCMASTER, BN
论文数:
0
引用数:
0
h-index:
0
MCMASTER, BN
;
SALAHUB, DR
论文数:
0
引用数:
0
h-index:
0
SALAHUB, DR
.
MOLECULAR PHYSICS,
1984,
52
(04)
:891
-905
[7]
LOCAL SPIN-DENSITY DESCRIPTION OF MULTIPLE METAL-METAL BONDING - MO2 AND CR-2
[J].
BERNHOLC, J
论文数:
0
引用数:
0
h-index:
0
BERNHOLC, J
;
HOLZWARTH, NAW
论文数:
0
引用数:
0
h-index:
0
HOLZWARTH, NAW
.
PHYSICAL REVIEW LETTERS,
1983,
50
(19)
:1451
-1454
[8]
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
[9]
RELATIVISTIC CALCULATION OF THE ELECTRONIC-STRUCTURE OF UF6
[J].
BORING, M
论文数:
0
引用数:
0
h-index:
0
机构:
Los Alamos Scientific Laboratory, University of California, Los Alamos
BORING, M
;
WOOD, JH
论文数:
0
引用数:
0
h-index:
0
机构:
Los Alamos Scientific Laboratory, University of California, Los Alamos
WOOD, JH
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(01)
:32
-41
[10]
CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
[J].
BOYS, SF
论文数:
0
引用数:
0
h-index:
0
BOYS, SF
;
BERNARDI, F
论文数:
0
引用数:
0
h-index:
0
BERNARDI, F
.
MOLECULAR PHYSICS,
1970,
19
(04)
:553
-&
←
1
2
3
4
5
→
共 46 条
[1]
MODEL POTENTIAL STUDY OF THE INTERACTIONS IN AR2, KR2 AND XE2 DIMERS
[J].
ANDZELM, J
论文数:
0
引用数:
0
h-index:
0
ANDZELM, J
;
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
HUZINAGA, S
;
KLOBUKOWSKI, M
论文数:
0
引用数:
0
h-index:
0
KLOBUKOWSKI, M
;
RADZIO, E
论文数:
0
引用数:
0
h-index:
0
RADZIO, E
.
MOLECULAR PHYSICS,
1984,
52
(06)
:1495
-1513
[2]
ANDZELM J, J COMPUT CHEM
[3]
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
[4]
PSEUDOPOTENTIAL SCF-MO STUDIES OF HYPERVALENT COMPOUNDS .4. STRUCTURE, VIBRATIONAL ASSIGNMENTS, AND INTRAMOLECULAR FORCES IN IF7
[J].
BARTELL, LS
论文数:
0
引用数:
0
h-index:
0
BARTELL, LS
;
ROTHMAN, MJ
论文数:
0
引用数:
0
h-index:
0
ROTHMAN, MJ
;
GAVEZZOTTI, A
论文数:
0
引用数:
0
h-index:
0
GAVEZZOTTI, A
.
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(08)
:4136
-4143
[5]
Barthelat J, 1978, GAZZ CHIM ITAL, V108, P225
[6]
LCAO LOCAL-SPIN-DENSITY AND X-ALPHA CALCULATIONS FOR CR-2 AND MO-2
[J].
BAYKARA, NA
论文数:
0
引用数:
0
h-index:
0
BAYKARA, NA
;
MCMASTER, BN
论文数:
0
引用数:
0
h-index:
0
MCMASTER, BN
;
SALAHUB, DR
论文数:
0
引用数:
0
h-index:
0
SALAHUB, DR
.
MOLECULAR PHYSICS,
1984,
52
(04)
:891
-905
[7]
LOCAL SPIN-DENSITY DESCRIPTION OF MULTIPLE METAL-METAL BONDING - MO2 AND CR-2
[J].
BERNHOLC, J
论文数:
0
引用数:
0
h-index:
0
BERNHOLC, J
;
HOLZWARTH, NAW
论文数:
0
引用数:
0
h-index:
0
HOLZWARTH, NAW
.
PHYSICAL REVIEW LETTERS,
1983,
50
(19)
:1451
-1454
[8]
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
[9]
RELATIVISTIC CALCULATION OF THE ELECTRONIC-STRUCTURE OF UF6
[J].
BORING, M
论文数:
0
引用数:
0
h-index:
0
机构:
Los Alamos Scientific Laboratory, University of California, Los Alamos
BORING, M
;
WOOD, JH
论文数:
0
引用数:
0
h-index:
0
机构:
Los Alamos Scientific Laboratory, University of California, Los Alamos
WOOD, JH
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(01)
:32
-41
[10]
CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
[J].
BOYS, SF
论文数:
0
引用数:
0
h-index:
0
BOYS, SF
;
BERNARDI, F
论文数:
0
引用数:
0
h-index:
0
BERNARDI, F
.
MOLECULAR PHYSICS,
1970,
19
(04)
:553
-&
←
1
2
3
4
5
→