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FORCE IN SCF THEORIES 1ST AND 2ND DERIVATIVES OF THE POTENTIAL-ENERGY HYPERSURFACE OF CHEMICAL-REACTION SYSTEMS
被引:11
作者
:
NAKATSUJI, H
论文数:
0
引用数:
0
h-index:
0
NAKATSUJI, H
HADA, M
论文数:
0
引用数:
0
h-index:
0
HADA, M
KANDA, K
论文数:
0
引用数:
0
h-index:
0
KANDA, K
YONEZAWA, T
论文数:
0
引用数:
0
h-index:
0
YONEZAWA, T
机构
:
来源
:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
|
1983年
/ 23卷
/ 02期
关键词
:
D O I
:
10.1002/qua.560230207
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:387 / 397
页数:11
相关论文
共 23 条
[1]
HYDROGEN-BOND STUDIES .71. AB-INITIO CALCULATION OF VIBRATIONAL STRUCTURE AND EQUILIBRIUM GEOMETRY IN HF-2 AND DF-2
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA, INST CHEM, UPPSALA 21, SWEDEN
UNIV UPPSALA, INST CHEM, UPPSALA 21, SWEDEN
ALMLOF, J
[J].
CHEMICAL PHYSICS LETTERS,
1972,
17
(01)
: 49
-
52
[2]
MOLECULAR-ORBITAL DESCRIPTION OF SN2 REACTIONS AT SILICON CENTERS
BAYBUTT, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,ENGLAND
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,ENGLAND
BAYBUTT, P
[J].
MOLECULAR PHYSICS,
1975,
29
(02)
: 389
-
403
[3]
COMPARATIVE STUDY OF SOME SN2 REACTIONS THROUGH AB-INITIO CALCULATIONS
DEDIEU, A
论文数:
0
引用数:
0
h-index:
0
DEDIEU, A
VEILLARD, A
论文数:
0
引用数:
0
h-index:
0
VEILLARD, A
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1972,
94
(19)
: 6730
-
&
[4]
INTRINSIC REACTION COORDINATE - AN ABINITIO CALCULATION FOR HNC-]HCN AND H-+CH4-]CH4+H-
ISHIDA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
ISHIDA, K
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
MOROKUMA, K
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
KOMORNICKI, A
[J].
JOURNAL OF CHEMICAL PHYSICS,
1977,
66
(05)
: 2153
-
2156
[5]
CLASSICAL TRAJECTORIES USING FULL ABINITIO POTENTIAL-ENERGY SURFACE H-+CH4-]CH4+H-
LEFORESTIER, C
论文数:
0
引用数:
0
h-index:
0
LEFORESTIER, C
[J].
JOURNAL OF CHEMICAL PHYSICS,
1978,
68
(10)
: 4406
-
4410
[6]
ELECTRON-CLOUD FOLLOWING AND PRECEDING AND SHAPES OF MOLECULES
NAKATSUJ.H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
NAKATSUJ.H
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1974,
96
(01)
: 30
-
37
[7]
COMMON NATURES OF ELECTRON CLOUD OF SYSTEM UNDERGOING CHANGE IN NUCLEAR CONFIGURATION
NAKATSUJ.H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
NAKATSUJ.H
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1974,
96
(01)
: 24
-
30
[8]
FORCE IN SCF THEORIES - 2ND DERIVATIVE OF POTENTIAL-ENERGY
NAKATSUJI, H
论文数:
0
引用数:
0
h-index:
0
NAKATSUJI, H
KANDA, K
论文数:
0
引用数:
0
h-index:
0
KANDA, K
YONEZAWA, T
论文数:
0
引用数:
0
h-index:
0
YONEZAWA, T
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
77
(04)
: 1961
-
1968
[9]
ELECTROSTATIC FORCE TREATMENT BASED ON EXTENDED HUCKEL MOLECULAR-ORBITALS - STRUCTURE AND REACTION OF SIMPLE HYDROCARBONS
NAKATSUJI, H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
NAKATSUJI, H
KUWATA, T
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KUWATA, T
YOSHIDA, A
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
YOSHIDA, A
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1973,
95
(21)
: 6894
-
6902
[10]
FORCE IN SCF THEORIES - MC SCF AND OPEN-SHELL RHF THEORIES
NAKATSUJI, H
论文数:
0
引用数:
0
h-index:
0
NAKATSUJI, H
HAYAKAWA, T
论文数:
0
引用数:
0
h-index:
0
HAYAKAWA, T
HADA, M
论文数:
0
引用数:
0
h-index:
0
HADA, M
[J].
CHEMICAL PHYSICS LETTERS,
1981,
80
(01)
: 94
-
100
←
1
2
3
→
共 23 条
[1]
HYDROGEN-BOND STUDIES .71. AB-INITIO CALCULATION OF VIBRATIONAL STRUCTURE AND EQUILIBRIUM GEOMETRY IN HF-2 AND DF-2
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA, INST CHEM, UPPSALA 21, SWEDEN
UNIV UPPSALA, INST CHEM, UPPSALA 21, SWEDEN
ALMLOF, J
[J].
CHEMICAL PHYSICS LETTERS,
1972,
17
(01)
: 49
-
52
[2]
MOLECULAR-ORBITAL DESCRIPTION OF SN2 REACTIONS AT SILICON CENTERS
BAYBUTT, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,ENGLAND
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,ENGLAND
BAYBUTT, P
[J].
MOLECULAR PHYSICS,
1975,
29
(02)
: 389
-
403
[3]
COMPARATIVE STUDY OF SOME SN2 REACTIONS THROUGH AB-INITIO CALCULATIONS
DEDIEU, A
论文数:
0
引用数:
0
h-index:
0
DEDIEU, A
VEILLARD, A
论文数:
0
引用数:
0
h-index:
0
VEILLARD, A
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1972,
94
(19)
: 6730
-
&
[4]
INTRINSIC REACTION COORDINATE - AN ABINITIO CALCULATION FOR HNC-]HCN AND H-+CH4-]CH4+H-
ISHIDA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
ISHIDA, K
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
MOROKUMA, K
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
KOMORNICKI, A
[J].
JOURNAL OF CHEMICAL PHYSICS,
1977,
66
(05)
: 2153
-
2156
[5]
CLASSICAL TRAJECTORIES USING FULL ABINITIO POTENTIAL-ENERGY SURFACE H-+CH4-]CH4+H-
LEFORESTIER, C
论文数:
0
引用数:
0
h-index:
0
LEFORESTIER, C
[J].
JOURNAL OF CHEMICAL PHYSICS,
1978,
68
(10)
: 4406
-
4410
[6]
ELECTRON-CLOUD FOLLOWING AND PRECEDING AND SHAPES OF MOLECULES
NAKATSUJ.H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
NAKATSUJ.H
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1974,
96
(01)
: 30
-
37
[7]
COMMON NATURES OF ELECTRON CLOUD OF SYSTEM UNDERGOING CHANGE IN NUCLEAR CONFIGURATION
NAKATSUJ.H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
NAKATSUJ.H
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1974,
96
(01)
: 24
-
30
[8]
FORCE IN SCF THEORIES - 2ND DERIVATIVE OF POTENTIAL-ENERGY
NAKATSUJI, H
论文数:
0
引用数:
0
h-index:
0
NAKATSUJI, H
KANDA, K
论文数:
0
引用数:
0
h-index:
0
KANDA, K
YONEZAWA, T
论文数:
0
引用数:
0
h-index:
0
YONEZAWA, T
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
77
(04)
: 1961
-
1968
[9]
ELECTROSTATIC FORCE TREATMENT BASED ON EXTENDED HUCKEL MOLECULAR-ORBITALS - STRUCTURE AND REACTION OF SIMPLE HYDROCARBONS
NAKATSUJI, H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
NAKATSUJI, H
KUWATA, T
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KUWATA, T
YOSHIDA, A
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
KYOTO UNIV, FAC ENGN, DEPT HYDROCARBON CHEM, KYOTO, JAPAN
YOSHIDA, A
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1973,
95
(21)
: 6894
-
6902
[10]
FORCE IN SCF THEORIES - MC SCF AND OPEN-SHELL RHF THEORIES
NAKATSUJI, H
论文数:
0
引用数:
0
h-index:
0
NAKATSUJI, H
HAYAKAWA, T
论文数:
0
引用数:
0
h-index:
0
HAYAKAWA, T
HADA, M
论文数:
0
引用数:
0
h-index:
0
HADA, M
[J].
CHEMICAL PHYSICS LETTERS,
1981,
80
(01)
: 94
-
100
←
1
2
3
→