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RESTRICTED AND UNRESTRICTED HARTREE-FOCK CALCULATIONS ON THE GEOMETRY OF THE METHYL RADICAL
被引:21
作者
:
PACANSKY, J
论文数:
0
引用数:
0
h-index:
0
PACANSKY, J
机构
:
来源
:
JOURNAL OF PHYSICAL CHEMISTRY
|
1982年
/ 86卷
/ 04期
关键词
:
D O I
:
10.1021/j100393a014
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:485 / 488
页数:4
相关论文
共 16 条
[1]
FORCE CONSTANTS FOR SYMMETRIC STRETCH MOTIONS OF ACETYLENE - ACCURATE ABINITIO CALCULATIONS
BAGUS, PS
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
BAGUS, PS
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
WAHLGREN, U
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
WAHLGREN, U
[J].
JOURNAL OF CHEMICAL PHYSICS,
1977,
67
(02)
: 618
-
623
[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,
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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:
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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
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4004
[4]
EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
DUPUIS, M
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0
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0
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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
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]
VACUUM ULTRAVIOLET PHOTOELECTRON-SPECTROSCOPY OF TRANSIENT SPECIES .7. METHYL RADICAL
DYKE, J
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0
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UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
DYKE, J
LEE, E
论文数:
0
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0
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UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
LEE, E
MORRIS, A
论文数:
0
引用数:
0
h-index:
0
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UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
MORRIS, A
[J].
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II,
1976,
72
: 1385
-
1396
[6]
ABINITIO STUDY OF THE VIBRATIONAL DEPENDENCE OF HYPERFINE COUPLING-CONSTANTS IN THE METHYL, SILYL, AND FORMALDEHYDE ANION RADICALS
ELLINGER, Y
论文数:
0
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0
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0
机构:
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ELLINGER, Y
PAUZAT, F
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0
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PAUZAT, F
BARONE, V
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BARONE, V
DOUADY, J
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机构:
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DOUADY, J
SUBRA, R
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
SUBRA, R
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(12)
: 6390
-
6397
[7]
BAKERIAN LECTURE - SPECTRA AND STRUCTURES OF FREE METHYL AND FREE METHYLENE
HERZBERG, G
论文数:
0
引用数:
0
h-index:
0
HERZBERG, G
[J].
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES,
1961,
262
(1310)
: 291
-
+
[8]
IONIZATION POTENTIAL OF CH2
HERZBERG, G
论文数:
0
引用数:
0
h-index:
0
HERZBERG, G
[J].
CANADIAN JOURNAL OF PHYSICS,
1961,
39
(10)
: 1511
-
&
[9]
KAPLAN L, 1973, FREE RADICALS, V2
[10]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS
LATHAN, WA
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HEHRE, WJ
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0
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HEHRE, WJ
CURTISS, LA
论文数:
0
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h-index:
0
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(24)
: 6377
-
+
←
1
2
→
共 16 条
[1]
FORCE CONSTANTS FOR SYMMETRIC STRETCH MOTIONS OF ACETYLENE - ACCURATE ABINITIO CALCULATIONS
BAGUS, PS
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
BAGUS, PS
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
WAHLGREN, U
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
WAHLGREN, U
[J].
JOURNAL OF CHEMICAL PHYSICS,
1977,
67
(02)
: 618
-
623
[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]
VACUUM ULTRAVIOLET PHOTOELECTRON-SPECTROSCOPY OF TRANSIENT SPECIES .7. METHYL RADICAL
DYKE, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
DYKE, J
LEE, E
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
LEE, E
MORRIS, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HAMPSHIRE,ENGLAND
MORRIS, A
[J].
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II,
1976,
72
: 1385
-
1396
[6]
ABINITIO STUDY OF THE VIBRATIONAL DEPENDENCE OF HYPERFINE COUPLING-CONSTANTS IN THE METHYL, SILYL, AND FORMALDEHYDE ANION RADICALS
ELLINGER, Y
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
ELLINGER, Y
PAUZAT, F
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
PAUZAT, F
BARONE, V
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
BARONE, V
DOUADY, J
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
DOUADY, J
SUBRA, R
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
SUBRA, R
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(12)
: 6390
-
6397
[7]
BAKERIAN LECTURE - SPECTRA AND STRUCTURES OF FREE METHYL AND FREE METHYLENE
HERZBERG, G
论文数:
0
引用数:
0
h-index:
0
HERZBERG, G
[J].
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES,
1961,
262
(1310)
: 291
-
+
[8]
IONIZATION POTENTIAL OF CH2
HERZBERG, G
论文数:
0
引用数:
0
h-index:
0
HERZBERG, G
[J].
CANADIAN JOURNAL OF PHYSICS,
1961,
39
(10)
: 1511
-
&
[9]
KAPLAN L, 1973, FREE RADICALS, V2
[10]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS
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
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(24)
: 6377
-
+
←
1
2
→