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SCF DVM-X-ALPHA WITH BASIS SET OF NUMERICAL HARTREE-FOCK FUNCTIONS AND ITS APPLICATIONS TO MOF6, WF6, AND UF6
被引:136
作者
:
GUTSEV, GL
论文数:
0
引用数:
0
h-index:
0
机构:
ACAD SCI USSR, INST GEN & INORGAN CHEM, MOSCOW V-71, USSR
ACAD SCI USSR, INST GEN & INORGAN CHEM, MOSCOW V-71, USSR
GUTSEV, GL
[
1
]
LEVIN, AA
论文数:
0
引用数:
0
h-index:
0
机构:
ACAD SCI USSR, INST GEN & INORGAN CHEM, MOSCOW V-71, USSR
ACAD SCI USSR, INST GEN & INORGAN CHEM, MOSCOW V-71, USSR
LEVIN, AA
[
1
]
机构
:
[1]
ACAD SCI USSR, INST GEN & INORGAN CHEM, MOSCOW V-71, USSR
来源
:
CHEMICAL PHYSICS
|
1980年
/ 51卷
/ 03期
关键词
:
D O I
:
10.1016/0301-0104(80)80119-4
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
收藏
页码:459 / 471
页数:13
相关论文
共 53 条
[1]
[Anonymous], 1961, MATH COMPUT
[2]
EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4
AVERILL, FW
论文数:
0
引用数:
0
h-index:
0
机构:
NORTHWESTERN UNIV,DEPT MAT SCI,EVANSTON,IL 60201
AVERILL, FW
ELLIS, DE
论文数:
0
引用数:
0
h-index:
0
机构:
NORTHWESTERN UNIV,DEPT MAT SCI,EVANSTON,IL 60201
ELLIS, DE
[J].
JOURNAL OF CHEMICAL PHYSICS,
1973,
59
(12)
: 6412
-
6418
[3]
Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
Baerends, E. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Baerends, E. J.
Ellis, D. E.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ellis, D. E.
Ros, P.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ros, P.
[J].
CHEMICAL PHYSICS,
1973,
2
(01)
: 41
-
51
[4]
Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules
Baerends, E. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Baerends, E. J.
Ros, P.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ros, P.
[J].
CHEMICAL PHYSICS,
1973,
2
(01)
: 52
-
59
[5]
LEVEL ORDERING IN FERROCENE - COMPARISON BETWEEN HARTREE-FOCK-SLATER AND HARTREE-FOCK MODELS
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
ROS, P
[J].
CHEMICAL PHYSICS LETTERS,
1973,
23
(03)
: 391
-
393
[6]
SELF-CONSISTENT MOLECULAR HARTREE-FOCK-SLATER CALCULATIONS .3. INFLUENCE OF NON-SPHERICAL CONTRIBUTIONS TO ELECTRON-DENSITY AND POTENTIALS
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
ROS, P
[J].
CHEMICAL PHYSICS,
1975,
8
(03)
: 412
-
418
[7]
LIMITED EXPANSION OF DIATOMIC OVERLAP (LEDO) - NEAR-ACCURATE APPROXIMATE AB-INITIO LCAO MO METHOD .1. THEORY AND PRELIMINARY INVESTIGATIONS
BILLINGS.FP
论文数:
0
引用数:
0
h-index:
0
BILLINGS.FP
BLOOR, JE
论文数:
0
引用数:
0
h-index:
0
BLOOR, JE
[J].
JOURNAL OF CHEMICAL PHYSICS,
1971,
55
(11)
: 5178
-
&
[8]
BRIN EF, 1975, KINET KATAL, V16, P233
[9]
MOLECULAR SCHRODINGER EQUATION .8. A NEW METHOD FOR EVALUATION OF MULTIDIMENSIONAL INTEGRALS
CONROY, H
论文数:
0
引用数:
0
h-index:
0
CONROY, H
[J].
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(12)
: 5307
-
&
[10]
EXPERIMENTAL ELECTRON-DENSITIES AND CHEMICAL BONDING
COPPENS, P
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
COPPENS, P
[J].
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH,
1977,
16
(01):
: 32
-
40
←
1
2
3
4
5
6
→
共 53 条
[1]
[Anonymous], 1961, MATH COMPUT
[2]
EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4
AVERILL, FW
论文数:
0
引用数:
0
h-index:
0
机构:
NORTHWESTERN UNIV,DEPT MAT SCI,EVANSTON,IL 60201
AVERILL, FW
ELLIS, DE
论文数:
0
引用数:
0
h-index:
0
机构:
NORTHWESTERN UNIV,DEPT MAT SCI,EVANSTON,IL 60201
ELLIS, DE
[J].
JOURNAL OF CHEMICAL PHYSICS,
1973,
59
(12)
: 6412
-
6418
[3]
Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
Baerends, E. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Baerends, E. J.
Ellis, D. E.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ellis, D. E.
Ros, P.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ros, P.
[J].
CHEMICAL PHYSICS,
1973,
2
(01)
: 41
-
51
[4]
Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules
Baerends, E. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Baerends, E. J.
Ros, P.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ros, P.
[J].
CHEMICAL PHYSICS,
1973,
2
(01)
: 52
-
59
[5]
LEVEL ORDERING IN FERROCENE - COMPARISON BETWEEN HARTREE-FOCK-SLATER AND HARTREE-FOCK MODELS
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
ROS, P
[J].
CHEMICAL PHYSICS LETTERS,
1973,
23
(03)
: 391
-
393
[6]
SELF-CONSISTENT MOLECULAR HARTREE-FOCK-SLATER CALCULATIONS .3. INFLUENCE OF NON-SPHERICAL CONTRIBUTIONS TO ELECTRON-DENSITY AND POTENTIALS
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
ROS, P
[J].
CHEMICAL PHYSICS,
1975,
8
(03)
: 412
-
418
[7]
LIMITED EXPANSION OF DIATOMIC OVERLAP (LEDO) - NEAR-ACCURATE APPROXIMATE AB-INITIO LCAO MO METHOD .1. THEORY AND PRELIMINARY INVESTIGATIONS
BILLINGS.FP
论文数:
0
引用数:
0
h-index:
0
BILLINGS.FP
BLOOR, JE
论文数:
0
引用数:
0
h-index:
0
BLOOR, JE
[J].
JOURNAL OF CHEMICAL PHYSICS,
1971,
55
(11)
: 5178
-
&
[8]
BRIN EF, 1975, KINET KATAL, V16, P233
[9]
MOLECULAR SCHRODINGER EQUATION .8. A NEW METHOD FOR EVALUATION OF MULTIDIMENSIONAL INTEGRALS
CONROY, H
论文数:
0
引用数:
0
h-index:
0
CONROY, H
[J].
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(12)
: 5307
-
&
[10]
EXPERIMENTAL ELECTRON-DENSITIES AND CHEMICAL BONDING
COPPENS, P
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
COPPENS, P
[J].
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH,
1977,
16
(01):
: 32
-
40
←
1
2
3
4
5
6
→