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ABINITIO CALCULATIONS ON TRANSITION-METAL COMPOUNDS USING SMALL MINIMAL GTO BASIS-SETS
被引:23
作者
:
SEIJO, L
论文数:
0
引用数:
0
h-index:
0
SEIJO, L
BARANDIARAN, Z
论文数:
0
引用数:
0
h-index:
0
BARANDIARAN, Z
KLOBUKOWSKI, M
论文数:
0
引用数:
0
h-index:
0
KLOBUKOWSKI, M
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
HUZINAGA, S
机构
:
来源
:
CHEMICAL PHYSICS LETTERS
|
1985年
/ 117卷
/ 02期
关键词
:
D O I
:
10.1016/0009-2614(85)85225-8
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:151 / 153
页数:3
相关论文
共 13 条
[1]
COMPACT CONTRACTED GAUSSIAN-TYPE BASIS-SETS FOR HALOGEN ATOMS - BASIS-SET SUPERPOSITION EFFECTS ON MOLECULAR-PROPERTIES
ANDZELM, J
论文数:
0
引用数:
0
h-index:
0
ANDZELM, J
KLOBUKOWSKI, M
论文数:
0
引用数:
0
h-index:
0
KLOBUKOWSKI, M
RADZIOANDZELM, E
论文数:
0
引用数:
0
h-index:
0
RADZIOANDZELM, E
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1984,
5
(02)
: 146
-
161
[2]
Andzelm J., 1984, GAUSSIAN BASIS SETS
[3]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
HEHRE, WJ
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
STEWART, RF
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1969,
51
(06)
: 2657
-
+
[4]
SELF-CONSISTENT MOLECULAR ORBITAL METHODS .4. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ORBITALS - EXTENSION TO SECOND-ROW MOLECULES
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
STEWART, RF
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
52
(05)
: 2769
-
+
[5]
MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS .3. STO-3G BASIS-SETS FOR 1ST-ROW AND 2ND-ROW TRANSITION-METALS
PIETRO, WJ
论文数:
0
引用数:
0
h-index:
0
PIETRO, WJ
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1983,
4
(02)
: 241
-
251
[6]
MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANO-METALLIC COMPOUNDS .2. STO-NG BASIS-SETS FOR 4TH-ROW MAIN-GROUP ELEMENTS
PIETRO, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
PIETRO, WJ
BLUROCK, ES
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
BLUROCK, ES
HOUT, RF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
HOUT, RF
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
HEHRE, WJ
DEFREES, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
DEFREES, DJ
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
STEWART, RF
[J].
INORGANIC CHEMISTRY,
1981,
20
(11)
: 3650
-
3654
[7]
MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS .1. STO-NG BASIS-SETS FOR 3RD-ROW MAIN-GROUP ELEMENTS
PIETRO, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
PIETRO, WJ
LEVI, BA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
LEVI, BA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
HEHRE, WJ
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
STEWART, RF
[J].
INORGANIC CHEMISTRY,
1980,
19
(08)
: 2225
-
2229
[8]
A SYSTEMATIC PREPARATION OF NEW CONTRACTED GAUSSIAN-TYPE ORBITAL SETS .8. MINI-1 AND MIDI-1 SETS FOR GA THROUGH CD
SAKAI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
SAKAI, Y
TATEWAKI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
TATEWAKI, H
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
HUZINAGA, S
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1982,
3
(01)
: 6
-
13
[9]
Atomic shielding constants
Slater, JC
论文数:
0
引用数:
0
h-index:
0
机构:
Harvard Univ, Jefferson Phys Lab, Cambridge, MA USA
Harvard Univ, Jefferson Phys Lab, Cambridge, MA USA
Slater, JC
[J].
PHYSICAL REVIEW,
1930,
36
(01):
: 0057
-
0064
[10]
SYSTEMATIC PREPARATION OF NEW CONTRACTED GAUSSIAN-TYPE ORBITAL SET .1. TRANSITION-METAL ATOMS FROM SC TO ZN
TATEWAKI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
TATEWAKI, H
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
HUZINAGA, S
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(11)
: 4339
-
4348
←
1
2
→
共 13 条
[1]
COMPACT CONTRACTED GAUSSIAN-TYPE BASIS-SETS FOR HALOGEN ATOMS - BASIS-SET SUPERPOSITION EFFECTS ON MOLECULAR-PROPERTIES
ANDZELM, J
论文数:
0
引用数:
0
h-index:
0
ANDZELM, J
KLOBUKOWSKI, M
论文数:
0
引用数:
0
h-index:
0
KLOBUKOWSKI, M
RADZIOANDZELM, E
论文数:
0
引用数:
0
h-index:
0
RADZIOANDZELM, E
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1984,
5
(02)
: 146
-
161
[2]
Andzelm J., 1984, GAUSSIAN BASIS SETS
[3]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
HEHRE, WJ
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
STEWART, RF
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1969,
51
(06)
: 2657
-
+
[4]
SELF-CONSISTENT MOLECULAR ORBITAL METHODS .4. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ORBITALS - EXTENSION TO SECOND-ROW MOLECULES
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
STEWART, RF
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
52
(05)
: 2769
-
+
[5]
MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS .3. STO-3G BASIS-SETS FOR 1ST-ROW AND 2ND-ROW TRANSITION-METALS
PIETRO, WJ
论文数:
0
引用数:
0
h-index:
0
PIETRO, WJ
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1983,
4
(02)
: 241
-
251
[6]
MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANO-METALLIC COMPOUNDS .2. STO-NG BASIS-SETS FOR 4TH-ROW MAIN-GROUP ELEMENTS
PIETRO, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
PIETRO, WJ
BLUROCK, ES
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
BLUROCK, ES
HOUT, RF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
HOUT, RF
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
HEHRE, WJ
DEFREES, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
DEFREES, DJ
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
STEWART, RF
[J].
INORGANIC CHEMISTRY,
1981,
20
(11)
: 3650
-
3654
[7]
MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS .1. STO-NG BASIS-SETS FOR 3RD-ROW MAIN-GROUP ELEMENTS
PIETRO, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
PIETRO, WJ
LEVI, BA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
LEVI, BA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
HEHRE, WJ
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
STEWART, RF
[J].
INORGANIC CHEMISTRY,
1980,
19
(08)
: 2225
-
2229
[8]
A SYSTEMATIC PREPARATION OF NEW CONTRACTED GAUSSIAN-TYPE ORBITAL SETS .8. MINI-1 AND MIDI-1 SETS FOR GA THROUGH CD
SAKAI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
SAKAI, Y
TATEWAKI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
TATEWAKI, H
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
HUZINAGA, S
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1982,
3
(01)
: 6
-
13
[9]
Atomic shielding constants
Slater, JC
论文数:
0
引用数:
0
h-index:
0
机构:
Harvard Univ, Jefferson Phys Lab, Cambridge, MA USA
Harvard Univ, Jefferson Phys Lab, Cambridge, MA USA
Slater, JC
[J].
PHYSICAL REVIEW,
1930,
36
(01):
: 0057
-
0064
[10]
SYSTEMATIC PREPARATION OF NEW CONTRACTED GAUSSIAN-TYPE ORBITAL SET .1. TRANSITION-METAL ATOMS FROM SC TO ZN
TATEWAKI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
TATEWAKI, H
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA
HUZINAGA, S
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(11)
: 4339
-
4348
←
1
2
→