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ABINITIO STUDIES OF STRUCTURAL FEATURES NOT EASILY AMENABLE TO EXPERIMENT .45. THE EFFECT OF ELECTRONEGATIVE ATOMS ON THE STRUCTURES OF HYDROCARBONS - ABINITIO CALCULATIONS ON MOLECULES CONTAINING FLUORINE OR (CARBONYL) OXYGEN
被引:60
作者
:
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701
ALLINGER, NL
SCHAFER, L
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701
SCHAFER, L
SIAM, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701
SIAM, K
KLIMKOWSKI, VJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701
KLIMKOWSKI, VJ
VANALSENOY, C
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701
VANALSENOY, C
机构
:
[1]
UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701
[2]
UNIV ANTWERP,DEPT CHEM,B-2610 WILRIJK,BELGIUM
来源
:
JOURNAL OF COMPUTATIONAL CHEMISTRY
|
1985年
/ 6卷
/ 05期
关键词
:
D O I
:
10.1002/jcc.540060502
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:331 / 342
页数:12
相关论文
共 22 条
[1]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
BINKLEY, JS
论文数:
0
引用数:
0
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0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
BINKLEY, JS
POPLE, JA
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0
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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].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(03)
: 939
-
947
[2]
BURKERT U, 1982, MOL MECHANICS
[3]
SUBSTITUENT EFFECTS ON THE GEOMETRIES AND ENERGIES OF CYCLOPROPANES AND THE CORRESPONDING 2-PROPYL DERIVATIVES
CLARK, T
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SPITZNAGEL, GW
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0
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SPITZNAGEL, GW
KLOSE, R
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KLOSE, R
SCHLEYER, PV
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SCHLEYER, PV
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1984,
106
(16)
: 4412
-
4419
[4]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
HEHRE, WJ
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0
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0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
HEHRE, WJ
STEWART, RF
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0
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Department of Chemistry, Carnegie-Mellon University, Pittsburgh
STEWART, RF
POPLE, JA
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0
引用数:
0
h-index:
0
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Department of Chemistry, Carnegie-Mellon University, Pittsburgh
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1969,
51
(06)
: 2657
-
+
[5]
A MOLECULAR MECHANICS TREATMENT OF THE ANOMERIC EFFECT
NORSKOVLAURITSEN, L
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0
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NORSKOVLAURITSEN, L
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
ALLINGER, NL
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1984,
5
(04)
: 326
-
335
[6]
INTERNAL-ROTATION BARRIER AND TRANSITION-STATE FOR GLYOXAL
OSAMURA, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET PHYS,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET PHYS,AUSTIN,TX 78712
OSAMURA, Y
SCHAEFER, HF
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0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET PHYS,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET PHYS,AUSTIN,TX 78712
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(08)
: 4576
-
4580
[7]
ANALYSIS OF TOPOLOGICAL FEATURES OF CONFORMATIONAL HYPERSURFACE OF NORMAL-BUTANE
PETERSON, MR
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UNIV TORONTO,DEPT CHEM,TORONTO,ONTARIO,CANADA
PETERSON, MR
CSIZMADIA, IG
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UNIV TORONTO,DEPT CHEM,TORONTO,ONTARIO,CANADA
UNIV TORONTO,DEPT CHEM,TORONTO,ONTARIO,CANADA
CSIZMADIA, IG
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(22)
: 6911
-
6916
[8]
CALCULATION OF BARRIER TO INTERNAL ROTATION IN ETHANE
PITZER, RM
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0
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PITZER, RM
LIPSCOMB, WN
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0
引用数:
0
h-index:
0
LIPSCOMB, WN
[J].
JOURNAL OF CHEMICAL PHYSICS,
1963,
39
(08)
: 1995
-
&
[9]
POPLE JA, 1977, APPLICATIONS ELECTRO
[10]
AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
PULAY, P
论文数:
0
引用数:
0
h-index:
0
机构:
Hungarian Academy of Sciences, Research Group for Inorganic Chemistry, Budapest
PULAY, P
[J].
MOLECULAR PHYSICS,
1969,
17
(02)
: 197
-
&
←
1
2
3
→
共 22 条
[1]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
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].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(03)
: 939
-
947
[2]
BURKERT U, 1982, MOL MECHANICS
[3]
SUBSTITUENT EFFECTS ON THE GEOMETRIES AND ENERGIES OF CYCLOPROPANES AND THE CORRESPONDING 2-PROPYL DERIVATIVES
CLARK, T
论文数:
0
引用数:
0
h-index:
0
CLARK, T
SPITZNAGEL, GW
论文数:
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引用数:
0
h-index:
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SPITZNAGEL, GW
KLOSE, R
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h-index:
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KLOSE, R
SCHLEYER, PV
论文数:
0
引用数:
0
h-index:
0
SCHLEYER, PV
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1984,
106
(16)
: 4412
-
4419
[4]
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:
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引用数:
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h-index:
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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
-
+
[5]
A MOLECULAR MECHANICS TREATMENT OF THE ANOMERIC EFFECT
NORSKOVLAURITSEN, L
论文数:
0
引用数:
0
h-index:
0
NORSKOVLAURITSEN, L
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
ALLINGER, NL
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1984,
5
(04)
: 326
-
335
[6]
INTERNAL-ROTATION BARRIER AND TRANSITION-STATE FOR GLYOXAL
OSAMURA, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET PHYS,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET PHYS,AUSTIN,TX 78712
OSAMURA, Y
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET PHYS,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET PHYS,AUSTIN,TX 78712
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(08)
: 4576
-
4580
[7]
ANALYSIS OF TOPOLOGICAL FEATURES OF CONFORMATIONAL HYPERSURFACE OF NORMAL-BUTANE
PETERSON, MR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TORONTO,DEPT CHEM,TORONTO,ONTARIO,CANADA
UNIV TORONTO,DEPT CHEM,TORONTO,ONTARIO,CANADA
PETERSON, MR
CSIZMADIA, IG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TORONTO,DEPT CHEM,TORONTO,ONTARIO,CANADA
UNIV TORONTO,DEPT CHEM,TORONTO,ONTARIO,CANADA
CSIZMADIA, IG
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(22)
: 6911
-
6916
[8]
CALCULATION OF BARRIER TO INTERNAL ROTATION IN ETHANE
PITZER, RM
论文数:
0
引用数:
0
h-index:
0
PITZER, RM
LIPSCOMB, WN
论文数:
0
引用数:
0
h-index:
0
LIPSCOMB, WN
[J].
JOURNAL OF CHEMICAL PHYSICS,
1963,
39
(08)
: 1995
-
&
[9]
POPLE JA, 1977, APPLICATIONS ELECTRO
[10]
AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
PULAY, P
论文数:
0
引用数:
0
h-index:
0
机构:
Hungarian Academy of Sciences, Research Group for Inorganic Chemistry, Budapest
PULAY, P
[J].
MOLECULAR PHYSICS,
1969,
17
(02)
: 197
-
&
←
1
2
3
→