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AB-INITIO MOLECULAR-ORBITAL THEORY
被引:359
作者
:
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF IRVINE, DEPT CHEM, IRVINE, CA 92717 USA
UNIV CALIF IRVINE, DEPT CHEM, IRVINE, CA 92717 USA
HEHRE, WJ
[
1
]
机构
:
[1]
UNIV CALIF IRVINE, DEPT CHEM, IRVINE, CA 92717 USA
来源
:
ACCOUNTS OF CHEMICAL RESEARCH
|
1976年
/ 9卷
/ 11期
关键词
:
D O I
:
10.1021/ar50107a003
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:399 / 406
页数:8
相关论文
共 48 条
[31]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .8. GEOMETRIES, ENERGIES, AND POLARITIES OF C3 HYDROCARBONS
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
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 THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(21)
: 5339
-
&
[32]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .4. INTERNAL ROTATION IN HYDROCARBONS USING A MINIMAL SLATER-TYPE BASIS
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1970,
92
(16)
: 4786
-
&
[33]
MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .13. FOURIER COMPONENT ANALYSIS OF INTERNAL-ROTATION POTENTIAL FUNCTIONS IN SATURATED MOLECULES
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1972,
94
(07)
: 2371
-
&
[34]
MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .17. INTERNAL-ROTATION IN 1,2-DISUBSTITUTED ETHANES
论文数:
引用数:
h-index:
机构:
RADOM, L
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
LATHAN, WA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
HEHRE, WJ
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1973,
95
(03)
: 693
-
698
[35]
TORSIONAL BARRIERS IN PARA-SUBSTITUTED PHENOLS FROM AB-INITIO MOLECULAR-ORBITAL THEORY AND FAR INFRARED SPECTROSCOPY
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
CARLSON, GL
论文数:
0
引用数:
0
h-index:
0
CARLSON, GL
FATELEY, WG
论文数:
0
引用数:
0
h-index:
0
FATELEY, WG
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
[J].
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS,
1972,
(06)
: 308
-
&
[36]
INTERNAL-ROTATION IN SOME ORGANIC-MOLECULES CONTAINING METHYL, AMINO, HYDROXYL, AND FORMYL GROUPS
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
AUSTRALIAN JOURNAL OF CHEMISTRY,
1972,
25
(08)
: 1601
-
&
[37]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .8. GEOMETRIES, ENERGIES, AND POLARITIES OF C3 HYDROCARBONS
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
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 THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(21)
: 5339
-
&
[38]
RADOM L, 1972, MTP INT REV SCI, P71
[39]
USE OF GAUSSIAN FUNCTIONS IN CALCULATION OF WAVEFUNCTIONS FOR SMALL MOLECULES .3. ORBITAL BASIS AND ITS EFFECT ON VALENCE
REEVES, CM
论文数:
0
引用数:
0
h-index:
0
REEVES, CM
FLETCHER, R
论文数:
0
引用数:
0
h-index:
0
FLETCHER, R
[J].
JOURNAL OF CHEMICAL PHYSICS,
1965,
42
(12)
: 4073
-
&
[40]
NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY
ROOTHAAN, CCJ
论文数:
0
引用数:
0
h-index:
0
ROOTHAAN, CCJ
[J].
REVIEWS OF MODERN PHYSICS,
1951,
23
(02)
: 69
-
89
←
1
2
3
4
5
→
共 48 条
[31]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .8. GEOMETRIES, ENERGIES, AND POLARITIES OF C3 HYDROCARBONS
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
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 THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(21)
: 5339
-
&
[32]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .4. INTERNAL ROTATION IN HYDROCARBONS USING A MINIMAL SLATER-TYPE BASIS
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1970,
92
(16)
: 4786
-
&
[33]
MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .13. FOURIER COMPONENT ANALYSIS OF INTERNAL-ROTATION POTENTIAL FUNCTIONS IN SATURATED MOLECULES
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1972,
94
(07)
: 2371
-
&
[34]
MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .17. INTERNAL-ROTATION IN 1,2-DISUBSTITUTED ETHANES
论文数:
引用数:
h-index:
机构:
RADOM, L
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
LATHAN, WA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
HEHRE, WJ
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1973,
95
(03)
: 693
-
698
[35]
TORSIONAL BARRIERS IN PARA-SUBSTITUTED PHENOLS FROM AB-INITIO MOLECULAR-ORBITAL THEORY AND FAR INFRARED SPECTROSCOPY
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
CARLSON, GL
论文数:
0
引用数:
0
h-index:
0
CARLSON, GL
FATELEY, WG
论文数:
0
引用数:
0
h-index:
0
FATELEY, WG
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
[J].
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS,
1972,
(06)
: 308
-
&
[36]
INTERNAL-ROTATION IN SOME ORGANIC-MOLECULES CONTAINING METHYL, AMINO, HYDROXYL, AND FORMYL GROUPS
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
AUSTRALIAN JOURNAL OF CHEMISTRY,
1972,
25
(08)
: 1601
-
&
[37]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .8. GEOMETRIES, ENERGIES, AND POLARITIES OF C3 HYDROCARBONS
RADOM, L
论文数:
0
引用数:
0
h-index:
0
RADOM, L
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
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 THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(21)
: 5339
-
&
[38]
RADOM L, 1972, MTP INT REV SCI, P71
[39]
USE OF GAUSSIAN FUNCTIONS IN CALCULATION OF WAVEFUNCTIONS FOR SMALL MOLECULES .3. ORBITAL BASIS AND ITS EFFECT ON VALENCE
REEVES, CM
论文数:
0
引用数:
0
h-index:
0
REEVES, CM
FLETCHER, R
论文数:
0
引用数:
0
h-index:
0
FLETCHER, R
[J].
JOURNAL OF CHEMICAL PHYSICS,
1965,
42
(12)
: 4073
-
&
[40]
NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY
ROOTHAAN, CCJ
论文数:
0
引用数:
0
h-index:
0
ROOTHAAN, CCJ
[J].
REVIEWS OF MODERN PHYSICS,
1951,
23
(02)
: 69
-
89
←
1
2
3
4
5
→