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ANALYSIS OF THE OXIDATION-STATE AND OXIDATION NUMBER BY ABINITIO MOLECULAR-ORBITAL CALCULATIONS - CHLORINE AND SULFUR-COMPOUNDS
被引:25
作者
:
TAKANO, K
论文数:
0
引用数:
0
h-index:
0
机构:
OCHANOMIZU UNIV,DEPT CHEM,BUNKYO KU,TOKYO 112,JAPAN
TAKANO, K
HOSOYA, H
论文数:
0
引用数:
0
h-index:
0
机构:
OCHANOMIZU UNIV,DEPT CHEM,BUNKYO KU,TOKYO 112,JAPAN
HOSOYA, H
IWATA, S
论文数:
0
引用数:
0
h-index:
0
机构:
OCHANOMIZU UNIV,DEPT CHEM,BUNKYO KU,TOKYO 112,JAPAN
IWATA, S
机构
:
[1]
OCHANOMIZU UNIV,DEPT CHEM,BUNKYO KU,TOKYO 112,JAPAN
[2]
KEIO UNIV,FAC SCI & TECHNOL,DEPT CHEM,YOKOHAMA,KANAGAWA 223,JAPAN
[3]
INST PHYS & CHEM RES,WAKO,SAITAMA 351,JAPAN
[4]
INST MOLEC SCI,OKAZAKI,AICHI 444,JAPAN
来源
:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
|
1982年
/ 104卷
/ 14期
关键词
:
D O I
:
10.1021/ja00378a037
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:3998 / 4005
页数:8
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QUANTUM TOPOLOGY OF MOLECULAR CHARGE-DISTRIBUTIONS .3. THE MECHANICS OF AN ATOM IN A MOLECULE
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INTEGRATED SPATIAL ELECTRON POPULATIONS IN MOLECULES - APPLICATION TO SIMPLE MOLECULES
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UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
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UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
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[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
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: 81
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[3]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
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Department of Chemistry, Carnegie-Mellon University, Pittsburgh
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[J].
JOURNAL OF CHEMICAL PHYSICS,
1969,
51
(06)
: 2657
-
+
[4]
LOCALIZED MOLECULAR-ORBITALS AND CHEMICAL-BINDING IN 5-MEMBERED HETEROCYCLES .2.
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[J].
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(04)
: 358
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[5]
Hilal R., 1980, Journal of Computational Chemistry, V1, P348, DOI 10.1002/jcc.540010406
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ALTERNATIVE WAY TO ANALYZE THE ELECTRON-DISTRIBUTION IN ABINITIO CALCULATIONS
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[J].
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: 305
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[7]
Jorgensen C. K, 1969, OXIDATION NUMBERS OX
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ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1.
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[J].
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ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .2. OVERLAP POPULATIONS, BOND ORDERS, AND COVALENT BOND ENERGIES
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[J].
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KASTEN, GT
[J].
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←
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2
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共 11 条
[1]
QUANTUM TOPOLOGY OF MOLECULAR CHARGE-DISTRIBUTIONS .3. THE MECHANICS OF AN ATOM IN A MOLECULE
BADER, RFW
论文数:
0
引用数:
0
h-index:
0
BADER, RFW
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
73
(06)
: 2871
-
2883
[2]
INTEGRATED SPATIAL ELECTRON POPULATIONS IN MOLECULES - APPLICATION TO SIMPLE MOLECULES
COLLINS, JB
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
COLLINS, JB
STREITWIESER, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
STREITWIESER, A
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1980,
1
(01)
: 81
-
87
[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]
LOCALIZED MOLECULAR-ORBITALS AND CHEMICAL-BINDING IN 5-MEMBERED HETEROCYCLES .2.
HILAL, R
论文数:
0
引用数:
0
h-index:
0
HILAL, R
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1980,
1
(04)
: 358
-
367
[5]
Hilal R., 1980, Journal of Computational Chemistry, V1, P348, DOI 10.1002/jcc.540010406
[6]
ALTERNATIVE WAY TO ANALYZE THE ELECTRON-DISTRIBUTION IN ABINITIO CALCULATIONS
IWATA, S
论文数:
0
引用数:
0
h-index:
0
IWATA, S
[J].
CHEMICAL PHYSICS LETTERS,
1980,
69
(02)
: 305
-
312
[7]
Jorgensen C. K, 1969, OXIDATION NUMBERS OX
[8]
ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1.
MULLIKEN, RS
论文数:
0
引用数:
0
h-index:
0
MULLIKEN, RS
[J].
JOURNAL OF CHEMICAL PHYSICS,
1955,
23
(10)
: 1833
-
1840
[9]
ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .2. OVERLAP POPULATIONS, BOND ORDERS, AND COVALENT BOND ENERGIES
MULLIKEN, RS
论文数:
0
引用数:
0
h-index:
0
MULLIKEN, RS
[J].
JOURNAL OF CHEMICAL PHYSICS,
1955,
23
(10)
: 1841
-
1846
[10]
CORE REGIONS IN MOLECULES
POLITZER, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70122
UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70122
POLITZER, P
REUTHER, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70122
UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70122
REUTHER, J
KASTEN, GT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70122
UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70122
KASTEN, GT
[J].
JOURNAL OF CHEMICAL PHYSICS,
1977,
67
(05)
: 2385
-
2387
←
1
2
→