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THEORETICAL INVESTIGATIONS OF MOLECULES COMPOSED ONLY OF FLUORINE, OXYGEN AND NITROGEN - DETERMINATION OF THE EQUILIBRIUM STRUCTURES OF FOOF, (NO)2 AND FNNF AND THE TRANSITION-STATE STRUCTURE FOR FNNF CIS-TRANS ISOMERIZATION
被引:335
作者
:
LEE, TJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND
LEE, TJ
RICE, JE
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND
RICE, JE
SCUSERIA, GE
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND
SCUSERIA, GE
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND
SCHAEFER, HF
机构
:
[1]
UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND
[2]
UNIV GEORGIA,SCH CHEM SCI,ATHENS,GA 30602
[3]
UNIV GEORGIA,CTR COMP QUANTUM CHEM,ATHENS,GA 30602
来源
:
THEORETICA CHIMICA ACTA
|
1989年
/ 75卷
/ 02期
关键词
:
D O I
:
10.1007/BF00527711
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:81 / 98
页数:18
相关论文
共 53 条
[1]
THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
SCHARF, P
论文数:
0
引用数:
0
h-index:
0
SCHARF, P
EHRHARDT, C
论文数:
0
引用数:
0
h-index:
0
EHRHARDT, C
[J].
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(02)
: 890
-
898
[2]
THE STRUCTURE OF F2O2 - THEORETICAL PREDICTIONS AND COMPARISONS WITH F2 AND F2O
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
TAYLOR, PR
[J].
CHEMICAL PHYSICS,
1982,
72
(03)
: 287
-
292
[3]
MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
Institut für Physikalische Chemie und Elektrochemie, Universität Karlsruhe, 7500 Karlsruhe
AHLRICHS, R
[J].
COMPUTER PHYSICS COMMUNICATIONS,
1979,
17
(1-2)
: 31
-
45
[4]
GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455
ALMLOF, J
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455
TAYLOR, PR
[J].
JOURNAL OF CHEMICAL PHYSICS,
1987,
86
(07)
: 4070
-
4077
[5]
AMOS RD, 1987, CADPAC CAMBRIDGE ANA
[6]
A MOLECULAR-ORBITAL COMPARISON OF THE ASYMMETRIC AND SYMMETRIC NITRIC-OXIDE DIMERS
BENZEL, MA
论文数:
0
引用数:
0
h-index:
0
BENZEL, MA
DYKSTRA, CE
论文数:
0
引用数:
0
h-index:
0
DYKSTRA, CE
VINCENT, MA
论文数:
0
引用数:
0
h-index:
0
VINCENT, MA
[J].
CHEMICAL PHYSICS LETTERS,
1981,
78
(01)
: 139
-
142
[7]
ENERGY BARRIER OF CIS-TRANS ISOMERIZATION OF DIFLUORODIAZINE
BINENBOYM, J
论文数:
0
引用数:
0
h-index:
0
BINENBOYM, J
BURCAT, A
论文数:
0
引用数:
0
h-index:
0
BURCAT, A
LIFSHITZ, A
论文数:
0
引用数:
0
h-index:
0
LIFSHITZ, A
SHAMIR, J
论文数:
0
引用数:
0
h-index:
0
SHAMIR, J
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1966,
88
(21)
: 5039
-
+
[8]
AN ELECTRON DIFFRACTION STUDY OF STRUCTURES OF CIS- AND TRANS-N2F2
BOHN, RK
论文数:
0
引用数:
0
h-index:
0
BOHN, RK
BAUER, SH
论文数:
0
引用数:
0
h-index:
0
BAUER, SH
[J].
INORGANIC CHEMISTRY,
1967,
6
(02)
: 309
-
&
[9]
BOTSCHWINA P, 1987, J CHEM PHYS, V87, P6838
[10]
FLUORINE PEROXIDE (FOOF) - A CONTINUING PROBLEM FOR NORMALLY RELIABLE THEORETICAL METHODS
CLABO, DA
论文数:
0
引用数:
0
h-index:
0
CLABO, DA
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1987,
31
(03)
: 429
-
433
←
1
2
3
4
5
6
→
共 53 条
[1]
THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
SCHARF, P
论文数:
0
引用数:
0
h-index:
0
SCHARF, P
EHRHARDT, C
论文数:
0
引用数:
0
h-index:
0
EHRHARDT, C
[J].
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(02)
: 890
-
898
[2]
THE STRUCTURE OF F2O2 - THEORETICAL PREDICTIONS AND COMPARISONS WITH F2 AND F2O
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
TAYLOR, PR
[J].
CHEMICAL PHYSICS,
1982,
72
(03)
: 287
-
292
[3]
MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
Institut für Physikalische Chemie und Elektrochemie, Universität Karlsruhe, 7500 Karlsruhe
AHLRICHS, R
[J].
COMPUTER PHYSICS COMMUNICATIONS,
1979,
17
(1-2)
: 31
-
45
[4]
GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455
ALMLOF, J
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455
TAYLOR, PR
[J].
JOURNAL OF CHEMICAL PHYSICS,
1987,
86
(07)
: 4070
-
4077
[5]
AMOS RD, 1987, CADPAC CAMBRIDGE ANA
[6]
A MOLECULAR-ORBITAL COMPARISON OF THE ASYMMETRIC AND SYMMETRIC NITRIC-OXIDE DIMERS
BENZEL, MA
论文数:
0
引用数:
0
h-index:
0
BENZEL, MA
DYKSTRA, CE
论文数:
0
引用数:
0
h-index:
0
DYKSTRA, CE
VINCENT, MA
论文数:
0
引用数:
0
h-index:
0
VINCENT, MA
[J].
CHEMICAL PHYSICS LETTERS,
1981,
78
(01)
: 139
-
142
[7]
ENERGY BARRIER OF CIS-TRANS ISOMERIZATION OF DIFLUORODIAZINE
BINENBOYM, J
论文数:
0
引用数:
0
h-index:
0
BINENBOYM, J
BURCAT, A
论文数:
0
引用数:
0
h-index:
0
BURCAT, A
LIFSHITZ, A
论文数:
0
引用数:
0
h-index:
0
LIFSHITZ, A
SHAMIR, J
论文数:
0
引用数:
0
h-index:
0
SHAMIR, J
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1966,
88
(21)
: 5039
-
+
[8]
AN ELECTRON DIFFRACTION STUDY OF STRUCTURES OF CIS- AND TRANS-N2F2
BOHN, RK
论文数:
0
引用数:
0
h-index:
0
BOHN, RK
BAUER, SH
论文数:
0
引用数:
0
h-index:
0
BAUER, SH
[J].
INORGANIC CHEMISTRY,
1967,
6
(02)
: 309
-
&
[9]
BOTSCHWINA P, 1987, J CHEM PHYS, V87, P6838
[10]
FLUORINE PEROXIDE (FOOF) - A CONTINUING PROBLEM FOR NORMALLY RELIABLE THEORETICAL METHODS
CLABO, DA
论文数:
0
引用数:
0
h-index:
0
CLABO, DA
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1987,
31
(03)
: 429
-
433
←
1
2
3
4
5
6
→