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ABINITIO SELF-CONSISTENT FIELD CALCULATIONS ON THE STRUCTURE OF CUBANE, CUBENE, AND THE CUBYL RADICAL
被引:38
作者
:
SCHUBERT, W
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
IBM CORP,RES LAB,SAN JOSE,CA 95193
SCHUBERT, W
[
1
]
YOSHIMINE, M
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
IBM CORP,RES LAB,SAN JOSE,CA 95193
YOSHIMINE, M
[
1
]
PACANSKY, J
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
IBM CORP,RES LAB,SAN JOSE,CA 95193
PACANSKY, J
[
1
]
机构
:
[1]
IBM CORP,RES LAB,SAN JOSE,CA 95193
来源
:
JOURNAL OF PHYSICAL CHEMISTRY
|
1981年
/ 85卷
/ 10期
关键词
:
D O I
:
10.1021/j150610a014
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:1340 / 1342
页数:3
相关论文
共 12 条
[1]
EXTENDED BASIS SET STUDIES OF HYDROCARBON MOLECULAR-ORBITAL ENERGIES
BINKLEY, JS
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0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
BINKLEY, JS
POPLE, JA
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引用数:
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h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
HEHRE, WJ
[J].
CHEMICAL PHYSICS LETTERS,
1975,
36
(01)
: 1
-
5
[2]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
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0
引用数:
0
h-index:
0
DITCHFIELD, R
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1971,
54
(02)
: 724
-
+
[3]
MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
DUPUIS, M
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0
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SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
DUPUIS, M
KING, HF
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h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
KING, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1978,
68
(09)
: 3998
-
4004
[4]
EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
DUPUIS, M
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
DUPUIS, M
RYS, J
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
RYS, J
KING, HF
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
KING, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(01)
: 111
-
116
[5]
X-RAY STRUCTURE DETERMINATION OF CUBANE
FLEISCHER, EB
论文数:
0
引用数:
0
h-index:
0
FLEISCHER, EB
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1964,
86
(18)
: 3889
-
&
[6]
BOND DISSOCIATION ENERGIES BY KINETIC METHODS
KERR, JA
论文数:
0
引用数:
0
h-index:
0
KERR, JA
[J].
CHEMICAL REVIEWS,
1966,
66
(05)
: 465
-
&
[7]
EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS
KOMORNICKI, A
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0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
KOMORNICKI, A
ISHIDA, K
论文数:
0
引用数:
0
h-index:
0
机构:
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
MOROKUMA, K
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
DITCHFIELD, R
CONRAD, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
CONRAD, M
[J].
CHEMICAL PHYSICS LETTERS,
1977,
45
(03)
: 595
-
602
[8]
RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS
MCIVER, JW
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0
引用数:
0
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0
MCIVER, JW
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
KOMORNICKI, A
[J].
CHEMICAL PHYSICS LETTERS,
1971,
10
(03)
: 303
-
+
[9]
ABINITIO STUDY FOR THE STRUCTURE OF PROPANE AND THE NORMAL-PROPYL RADICAL
PACANSKY, J
论文数:
0
引用数:
0
h-index:
0
机构:
IBM Research Laboratory, San Jose
PACANSKY, J
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
机构:
IBM Research Laboratory, San Jose
DUPUIS, M
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(05)
: 2095
-
2098
[10]
ABINITIO STUDY ON THE ISOPROPYL RADICAL
PACANSKY, J
论文数:
0
引用数:
0
h-index:
0
PACANSKY, J
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
DUPUIS, M
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
73
(04)
: 1867
-
1872
←
1
2
→
共 12 条
[1]
EXTENDED BASIS SET STUDIES OF HYDROCARBON MOLECULAR-ORBITAL ENERGIES
BINKLEY, JS
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
BINKLEY, JS
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
HEHRE, WJ
[J].
CHEMICAL PHYSICS LETTERS,
1975,
36
(01)
: 1
-
5
[2]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1971,
54
(02)
: 724
-
+
[3]
MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
DUPUIS, M
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
DUPUIS, M
KING, HF
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
KING, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1978,
68
(09)
: 3998
-
4004
[4]
EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
DUPUIS, M
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
DUPUIS, M
RYS, J
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
RYS, J
KING, HF
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
KING, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(01)
: 111
-
116
[5]
X-RAY STRUCTURE DETERMINATION OF CUBANE
FLEISCHER, EB
论文数:
0
引用数:
0
h-index:
0
FLEISCHER, EB
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1964,
86
(18)
: 3889
-
&
[6]
BOND DISSOCIATION ENERGIES BY KINETIC METHODS
KERR, JA
论文数:
0
引用数:
0
h-index:
0
KERR, JA
[J].
CHEMICAL REVIEWS,
1966,
66
(05)
: 465
-
&
[7]
EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
KOMORNICKI, A
ISHIDA, K
论文数:
0
引用数:
0
h-index:
0
机构:
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
MOROKUMA, K
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
DITCHFIELD, R
CONRAD, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
CONRAD, M
[J].
CHEMICAL PHYSICS LETTERS,
1977,
45
(03)
: 595
-
602
[8]
RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
MCIVER, JW
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
KOMORNICKI, A
[J].
CHEMICAL PHYSICS LETTERS,
1971,
10
(03)
: 303
-
+
[9]
ABINITIO STUDY FOR THE STRUCTURE OF PROPANE AND THE NORMAL-PROPYL RADICAL
PACANSKY, J
论文数:
0
引用数:
0
h-index:
0
机构:
IBM Research Laboratory, San Jose
PACANSKY, J
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
机构:
IBM Research Laboratory, San Jose
DUPUIS, M
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(05)
: 2095
-
2098
[10]
ABINITIO STUDY ON THE ISOPROPYL RADICAL
PACANSKY, J
论文数:
0
引用数:
0
h-index:
0
PACANSKY, J
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
DUPUIS, M
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
73
(04)
: 1867
-
1872
←
1
2
→