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NON-PARAMETRIZED PSEUDOPOTENTIAL SCHEME ADAPTED TO HARTREE-FOCK-SLATER MODEL
被引:36
作者
:
SNIJDERS, JG
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
SNIJDERS, JG
[
1
]
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
[
1
]
机构
:
[1]
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
来源
:
MOLECULAR PHYSICS
|
1977年
/ 33卷
/ 06期
关键词
:
D O I
:
10.1080/00268977700101371
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:1651 / 1662
页数:12
相关论文
共 30 条
[1]
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
[2]
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
[3]
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
[4]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .4.
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1976,
64
(03)
: 956
-
960
[5]
BONIFACIC V, 1975, J CHEM PHYS, V62, P1509, DOI 10.1063/1.430614
[6]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .2.
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
(04)
: 1507
-
1508
[7]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1.
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
60
(07)
: 2779
-
2786
[8]
CLEMENTI E, 1974, ATOMIC DATA NUCLEAR, V14
[9]
PSEUDOPOTENTIAL SCF METHOD FOR VALENCE-ONLY MOLECULAR CALCULATIONS
COFFEY, P
论文数:
0
引用数:
0
h-index:
0
机构:
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
COFFEY, P
EWIG, CS
论文数:
0
引用数:
0
h-index:
0
机构:
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
EWIG, CS
VANWAZER, JR
论文数:
0
引用数:
0
h-index:
0
机构:
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
VANWAZER, JR
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1975,
97
(07)
: 1656
-
1662
[10]
GENERAL PSEUDOPOTENTIAL MODEL FOR MOLECULES WITH MANY VALENCE-ELECTRONS
DIXON, RN
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, ENGLAND
UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, ENGLAND
DIXON, RN
HUGO, JMV
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, ENGLAND
UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, ENGLAND
HUGO, JMV
[J].
MOLECULAR PHYSICS,
1975,
29
(03)
: 953
-
970
←
1
2
3
→
共 30 条
[1]
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
[2]
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
[3]
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
[4]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .4.
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1976,
64
(03)
: 956
-
960
[5]
BONIFACIC V, 1975, J CHEM PHYS, V62, P1509, DOI 10.1063/1.430614
[6]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .2.
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
(04)
: 1507
-
1508
[7]
ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1.
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
60
(07)
: 2779
-
2786
[8]
CLEMENTI E, 1974, ATOMIC DATA NUCLEAR, V14
[9]
PSEUDOPOTENTIAL SCF METHOD FOR VALENCE-ONLY MOLECULAR CALCULATIONS
COFFEY, P
论文数:
0
引用数:
0
h-index:
0
机构:
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
COFFEY, P
EWIG, CS
论文数:
0
引用数:
0
h-index:
0
机构:
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
EWIG, CS
VANWAZER, JR
论文数:
0
引用数:
0
h-index:
0
机构:
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
VANWAZER, JR
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1975,
97
(07)
: 1656
-
1662
[10]
GENERAL PSEUDOPOTENTIAL MODEL FOR MOLECULES WITH MANY VALENCE-ELECTRONS
DIXON, RN
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, ENGLAND
UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, ENGLAND
DIXON, RN
HUGO, JMV
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, ENGLAND
UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, ENGLAND
HUGO, JMV
[J].
MOLECULAR PHYSICS,
1975,
29
(03)
: 953
-
970
←
1
2
3
→