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RHF AND 2-CONFIGURATION SCF CALCULATIONS ARE INAPPROPRIATE FOR CONJUGATED DIRADICALS
被引:86
作者
:
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
FELLER, D
论文数:
0
引用数:
0
h-index:
0
FELLER, D
机构
:
来源
:
TETRAHEDRON
|
1982年
/ 38卷
/ 06期
关键词
:
D O I
:
10.1016/0040-4020(82)80153-1
中图分类号
:
O62 [有机化学];
学科分类号
:
070303 ;
081704 ;
摘要
:
引用
收藏
页码:737 / 739
页数:3
相关论文
共 13 条
[1]
GEOMETRY PREDICTIONS FOR CONJUGATED FREE-RADICALS CONTAINING 3 PI- ELECTRONS USING ABINITIO MO THEORY
BAIRD, NC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Western Ontario, London, Ontario
BAIRD, NC
GUPTA, RR
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Western Ontario, London, Ontario
GUPTA, RR
TAYLOR, KF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Western Ontario, London, Ontario
TAYLOR, KF
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1979,
101
(16)
: 4531
-
4533
[2]
THEORETICAL-STUDIES OF DIRADICALS CONTAINING 4 PI-ELECTRONS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
[J].
ACCOUNTS OF CHEMICAL RESEARCH,
1981,
14
(03)
: 69
-
76
[3]
THE POTENTIAL SURFACE FOR THE CYCLOBUTADIENE RADICAL CATION
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
FELLER, D
论文数:
0
引用数:
0
h-index:
0
FELLER, D
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1981,
103
(19)
: 5725
-
5729
[4]
CONFIGURATION INTERACTION TREATMENT OF E1' TRIMETHYLENEMETHANE
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1976,
98
(10)
: 2695
-
2700
[5]
POTENTIAL SURFACES FOR (NH)32+
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
FELLER, D
论文数:
0
引用数:
0
h-index:
0
FELLER, D
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(16)
: 5302
-
5311
[6]
EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
DAVIDSON, ER
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(14)
: 4587
-
4594
[7]
POTENTIAL SURFACE FOR 1,3-DIMETHYLENECYCLOBUTADIENE
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
SMITH, J
论文数:
0
引用数:
0
h-index:
0
SMITH, J
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(11)
: 3299
-
3302
[8]
SOME ASPECTS OF POTENTIAL SURFACE FOR SINGLET TRIMETHYLENEMETHANE
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
DAVIDSON, ER
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(07)
: 2053
-
2060
[9]
DAVIDSON ER, 1976, J CHEM PHYS, V64, P633
[10]
LIMITATIONS OF RESTRICTED OPEN-SHELL SELF-CONSISTENT FIELD CALCULATIONS APPLIED TO MOLECULES WITH MULTIPLE BONDS - ELECTRONIC-STRUCTURE AND GEOMETRY OF GROUND-STATE OF HCCN
HARRISON, JF
论文数:
0
引用数:
0
h-index:
0
HARRISON, JF
DENDRAMIS, A
论文数:
0
引用数:
0
h-index:
0
DENDRAMIS, A
LEROI, GE
论文数:
0
引用数:
0
h-index:
0
LEROI, GE
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(14)
: 4352
-
4356
←
1
2
→
共 13 条
[1]
GEOMETRY PREDICTIONS FOR CONJUGATED FREE-RADICALS CONTAINING 3 PI- ELECTRONS USING ABINITIO MO THEORY
BAIRD, NC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Western Ontario, London, Ontario
BAIRD, NC
GUPTA, RR
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Western Ontario, London, Ontario
GUPTA, RR
TAYLOR, KF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Western Ontario, London, Ontario
TAYLOR, KF
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1979,
101
(16)
: 4531
-
4533
[2]
THEORETICAL-STUDIES OF DIRADICALS CONTAINING 4 PI-ELECTRONS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
[J].
ACCOUNTS OF CHEMICAL RESEARCH,
1981,
14
(03)
: 69
-
76
[3]
THE POTENTIAL SURFACE FOR THE CYCLOBUTADIENE RADICAL CATION
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
FELLER, D
论文数:
0
引用数:
0
h-index:
0
FELLER, D
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1981,
103
(19)
: 5725
-
5729
[4]
CONFIGURATION INTERACTION TREATMENT OF E1' TRIMETHYLENEMETHANE
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1976,
98
(10)
: 2695
-
2700
[5]
POTENTIAL SURFACES FOR (NH)32+
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
FELLER, D
论文数:
0
引用数:
0
h-index:
0
FELLER, D
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(16)
: 5302
-
5311
[6]
EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
DAVIDSON, ER
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(14)
: 4587
-
4594
[7]
POTENTIAL SURFACE FOR 1,3-DIMETHYLENECYCLOBUTADIENE
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
SMITH, J
论文数:
0
引用数:
0
h-index:
0
SMITH, J
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(11)
: 3299
-
3302
[8]
SOME ASPECTS OF POTENTIAL SURFACE FOR SINGLET TRIMETHYLENEMETHANE
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
DAVIDSON, ER
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
BORDEN, WT
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(07)
: 2053
-
2060
[9]
DAVIDSON ER, 1976, J CHEM PHYS, V64, P633
[10]
LIMITATIONS OF RESTRICTED OPEN-SHELL SELF-CONSISTENT FIELD CALCULATIONS APPLIED TO MOLECULES WITH MULTIPLE BONDS - ELECTRONIC-STRUCTURE AND GEOMETRY OF GROUND-STATE OF HCCN
HARRISON, JF
论文数:
0
引用数:
0
h-index:
0
HARRISON, JF
DENDRAMIS, A
论文数:
0
引用数:
0
h-index:
0
DENDRAMIS, A
LEROI, GE
论文数:
0
引用数:
0
h-index:
0
LEROI, GE
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(14)
: 4352
-
4356
←
1
2
→