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SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES
被引:15188
作者
:
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
机构
:
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1972年
/ 56卷
/ 05期
关键词
:
D O I
:
10.1063/1.1677527
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:2257 / +
页数:1
相关论文
共 18 条
[1]
ELECTRONIC SPECTRA OF ISOELECTRONIC AMIDES ACIDS AND ACYL FLUORIDES
[J].
BASCH, H
论文数:
0
引用数:
0
h-index:
0
机构:
Bell Telephone Laboratories. Incorporated, Murray Hill, NJ
BASCH, H
;
ROBIN, MB
论文数:
0
引用数:
0
h-index:
0
机构:
Bell Telephone Laboratories. Incorporated, Murray Hill, NJ
ROBIN, MB
;
KUEBLER, NA
论文数:
0
引用数:
0
h-index:
0
机构:
Bell Telephone Laboratories. Incorporated, Murray Hill, NJ
KUEBLER, NA
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(11)
:5007
-&
[2]
ELECTRONIC STATES OF AMIDE GROUP
[J].
BASCH, H
论文数:
0
引用数:
0
h-index:
0
BASCH, H
;
ROBIN, MB
论文数:
0
引用数:
0
h-index:
0
ROBIN, MB
;
KUEBLER, NA
论文数:
0
引用数:
0
h-index:
0
KUEBLER, NA
.
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(04)
:1201
-&
[3]
STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .3. PYRROLE GROUND-STATE WAVEFUNCTION
[J].
CLEMENTI, E
论文数:
0
引用数:
0
h-index:
0
CLEMENTI, E
;
CLEMENTI, H
论文数:
0
引用数:
0
h-index:
0
CLEMENTI, H
;
DAVIS, DR
论文数:
0
引用数:
0
h-index:
0
DAVIS, DR
.
JOURNAL OF CHEMICAL PHYSICS,
1967,
46
(12)
:4725
-&
[4]
BARRIER TO INTERNAL ROTATION IN ETHANE
[J].
CLEMENTI, E
论文数:
0
引用数:
0
h-index:
0
CLEMENTI, E
;
DAVIS, DR
论文数:
0
引用数:
0
h-index:
0
DAVIS, DR
.
JOURNAL OF CHEMICAL PHYSICS,
1966,
45
(07)
:2593
-+
[5]
Clementi E, 1967, J COMPUT PHYS, V2, P223
[6]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
[J].
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
.
JOURNAL OF CHEMICAL PHYSICS,
1971,
54
(02)
:724
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[7]
Molecular orbital theory of bond separation
[J].
Ditchfield, R.
论文数:
0
引用数:
0
h-index:
0
机构:
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Ditchfield, R.
;
Hehre, W. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Hehre, W. J.
;
Pople, J. A.
论文数:
0
引用数:
0
h-index:
0
机构:
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Pople, J. A.
;
论文数:
引用数:
h-index:
机构:
Radom, L.
.
CHEMICAL PHYSICS LETTERS,
1970,
5
(01)
:13
-14
[8]
SELF-CONSISTENT MOLECULAR ORBITAL METHODS .6. ENERGY OPTIMIZED GAUSSIAN ATOMIC ORBITALS
[J].
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:
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POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
52
(10)
:5001
-+
[9]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION
[J].
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
;
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
;
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
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1970,
92
(16)
:4796
-+
[10]
ONE-ELECTRON PROPERTIES OF NEAR-HARTREE-FOCK WAVEFUNCTIONS .I. WATER
[J].
NEUMANN, D
论文数:
0
引用数:
0
h-index:
0
NEUMANN, D
;
MOSKOWITZ, JW
论文数:
0
引用数:
0
h-index:
0
MOSKOWITZ, JW
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(05)
:2056
-+
←
1
2
→
共 18 条
[1]
ELECTRONIC SPECTRA OF ISOELECTRONIC AMIDES ACIDS AND ACYL FLUORIDES
[J].
BASCH, H
论文数:
0
引用数:
0
h-index:
0
机构:
Bell Telephone Laboratories. Incorporated, Murray Hill, NJ
BASCH, H
;
ROBIN, MB
论文数:
0
引用数:
0
h-index:
0
机构:
Bell Telephone Laboratories. Incorporated, Murray Hill, NJ
ROBIN, MB
;
KUEBLER, NA
论文数:
0
引用数:
0
h-index:
0
机构:
Bell Telephone Laboratories. Incorporated, Murray Hill, NJ
KUEBLER, NA
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(11)
:5007
-&
[2]
ELECTRONIC STATES OF AMIDE GROUP
[J].
BASCH, H
论文数:
0
引用数:
0
h-index:
0
BASCH, H
;
ROBIN, MB
论文数:
0
引用数:
0
h-index:
0
ROBIN, MB
;
KUEBLER, NA
论文数:
0
引用数:
0
h-index:
0
KUEBLER, NA
.
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(04)
:1201
-&
[3]
STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .3. PYRROLE GROUND-STATE WAVEFUNCTION
[J].
CLEMENTI, E
论文数:
0
引用数:
0
h-index:
0
CLEMENTI, E
;
CLEMENTI, H
论文数:
0
引用数:
0
h-index:
0
CLEMENTI, H
;
DAVIS, DR
论文数:
0
引用数:
0
h-index:
0
DAVIS, DR
.
JOURNAL OF CHEMICAL PHYSICS,
1967,
46
(12)
:4725
-&
[4]
BARRIER TO INTERNAL ROTATION IN ETHANE
[J].
CLEMENTI, E
论文数:
0
引用数:
0
h-index:
0
CLEMENTI, E
;
DAVIS, DR
论文数:
0
引用数:
0
h-index:
0
DAVIS, DR
.
JOURNAL OF CHEMICAL PHYSICS,
1966,
45
(07)
:2593
-+
[5]
Clementi E, 1967, J COMPUT PHYS, V2, P223
[6]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
[J].
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
.
JOURNAL OF CHEMICAL PHYSICS,
1971,
54
(02)
:724
-+
[7]
Molecular orbital theory of bond separation
[J].
Ditchfield, R.
论文数:
0
引用数:
0
h-index:
0
机构:
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Ditchfield, R.
;
Hehre, W. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Hehre, W. J.
;
Pople, J. A.
论文数:
0
引用数:
0
h-index:
0
机构:
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
Pople, J. A.
;
论文数:
引用数:
h-index:
机构:
Radom, L.
.
CHEMICAL PHYSICS LETTERS,
1970,
5
(01)
:13
-14
[8]
SELF-CONSISTENT MOLECULAR ORBITAL METHODS .6. ENERGY OPTIMIZED GAUSSIAN ATOMIC ORBITALS
[J].
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
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
52
(10)
:5001
-+
[9]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION
[J].
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
;
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
;
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
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1970,
92
(16)
:4796
-+
[10]
ONE-ELECTRON PROPERTIES OF NEAR-HARTREE-FOCK WAVEFUNCTIONS .I. WATER
[J].
NEUMANN, D
论文数:
0
引用数:
0
h-index:
0
NEUMANN, D
;
MOSKOWITZ, JW
论文数:
0
引用数:
0
h-index:
0
MOSKOWITZ, JW
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(05)
:2056
-+
←
1
2
→