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ABINITIO SCF CALCULATION ON LINHM MOLECULES AND CATIONS WITH 4 OR LESS ATOMS
被引:55
作者
:
CARDELINO, BH
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,SCH CHEM,ATLANTA,GA 30332
GEORGIA INST TECHNOL,SCH CHEM,ATLANTA,GA 30332
CARDELINO, BH
[
1
]
EBERHARDT, WH
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,SCH CHEM,ATLANTA,GA 30332
GEORGIA INST TECHNOL,SCH CHEM,ATLANTA,GA 30332
EBERHARDT, WH
[
1
]
BORKMAN, RF
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,SCH CHEM,ATLANTA,GA 30332
GEORGIA INST TECHNOL,SCH CHEM,ATLANTA,GA 30332
BORKMAN, RF
[
1
]
机构
:
[1]
GEORGIA INST TECHNOL,SCH CHEM,ATLANTA,GA 30332
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1986年
/ 84卷
/ 06期
关键词
:
D O I
:
10.1063/1.450253
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:3230 / 3242
页数:13
相关论文
共 63 条
[11]
MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF MOLECULES .34. STRUCTURES AND ENERGIES OF SMALL COMPOUNDS CONTAINING LITHIUM OR BERYLLIUM - IONIC, MULTICENTER, AND COORDINATE BONDING
[J].
DILL, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST INORGAN CHEM, D-8520 ERLANGEN, FED REP GER
DILL, JD
;
SCHLEYER, PV
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST INORGAN CHEM, D-8520 ERLANGEN, FED REP GER
SCHLEYER, PV
;
BINKLEY, JS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST INORGAN CHEM, D-8520 ERLANGEN, FED REP GER
BINKLEY, JS
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST INORGAN CHEM, D-8520 ERLANGEN, FED REP GER
POPLE, JA
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(19)
:6159
-6173
[12]
LIH POTENTIAL CURVES AND WAVEFUNCTIONS FOR X1SIGMA+, A1SIGMA+, B1PI,3SIGMA+, AND 3PI
[J].
DOCKEN, KK
论文数:
0
引用数:
0
h-index:
0
DOCKEN, KK
;
HINZE, J
论文数:
0
引用数:
0
h-index:
0
HINZE, J
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
57
(11)
:4928
-&
[13]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
[J].
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(07)
:2823
-+
[14]
EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
[J].
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
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(01)
:111
-116
[15]
THEORETICAL-STUDY OF LI2H .2. CORRELATION DIAGRAM, AND COLLINEAR REACTIONS OF H WITH LI2 AND LI WITH LIH IN GROUND AND EXCITED-STATES
[J].
ENGLAND, WB
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
ENGLAND, WB
;
SABELLI, NH
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
SABELLI, NH
;
WAHL, AC
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
WAHL, AC
;
KARO, A
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
KARO, A
.
JOURNAL OF PHYSICAL CHEMISTRY,
1977,
81
(08)
:772
-776
[16]
THEORETICAL-STUDY OF LI2H .1. BASIS SET AND COMPUTATIONAL SURVEY OF EXCITED-STATES AND POSSIBLE REACTION PATHS
[J].
ENGLAND, WB
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ENGLAND, WB
;
SABELLI, NH
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
SABELLI, NH
;
WAHL, AC
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
WAHL, AC
.
JOURNAL OF CHEMICAL PHYSICS,
1975,
63
(11)
:4596
-4605
[17]
A COMBINATION OF PSEUDOPOTENTIALS AND DENSITY FUNCTIONALS - RESULTS FOR LI-N(M+),NA-N(M+) AND K-N(M+) CLUSTERS (NLESS-THAN-OR-EQUAL-TO4-M=0,1)
[J].
FLAD, J
论文数:
0
引用数:
0
h-index:
0
FLAD, J
;
IGEL, G
论文数:
0
引用数:
0
h-index:
0
IGEL, G
;
DOLG, M
论文数:
0
引用数:
0
h-index:
0
DOLG, M
;
STOLL, H
论文数:
0
引用数:
0
h-index:
0
STOLL, H
;
PREUSS, H
论文数:
0
引用数:
0
h-index:
0
PREUSS, H
.
CHEMICAL PHYSICS,
1983,
75
(03)
:331
-345
[18]
FREEMAN DV, 1975, J CHEM PHYS, V64, P2641
[19]
DYNAMIC JAHN-TELLER EFFECT IN ELECTRONIC GROUND-STATE OF LI3 - ABINITIO CALCULATION OF BO HYPERSURFACE AND LOWEST VIBRONIC STATES OF LI3
[J].
GERBER, WH
论文数:
0
引用数:
0
h-index:
0
GERBER, WH
;
SCHUMACHER, E
论文数:
0
引用数:
0
h-index:
0
SCHUMACHER, E
.
JOURNAL OF CHEMICAL PHYSICS,
1978,
69
(04)
:1692
-1703
[20]
THE ELECTRONIC-STRUCTURE OF THE LITHIUM TRIMER ANION AND CATION
[J].
GOLE, JL
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,OFF COMP SERV,ATLANTA,GA 30332
GOLE, JL
;
CHILDS, RH
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,OFF COMP SERV,ATLANTA,GA 30332
CHILDS, RH
;
DIXON, DA
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,OFF COMP SERV,ATLANTA,GA 30332
DIXON, DA
;
EADES, RA
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,OFF COMP SERV,ATLANTA,GA 30332
EADES, RA
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(12)
:6368
-6375
←
1
2
3
4
5
6
7
→
共 63 条
[11]
MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF MOLECULES .34. STRUCTURES AND ENERGIES OF SMALL COMPOUNDS CONTAINING LITHIUM OR BERYLLIUM - IONIC, MULTICENTER, AND COORDINATE BONDING
[J].
DILL, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST INORGAN CHEM, D-8520 ERLANGEN, FED REP GER
DILL, JD
;
SCHLEYER, PV
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST INORGAN CHEM, D-8520 ERLANGEN, FED REP GER
SCHLEYER, PV
;
BINKLEY, JS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST INORGAN CHEM, D-8520 ERLANGEN, FED REP GER
BINKLEY, JS
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ERLANGEN NURNBERG, INST INORGAN CHEM, D-8520 ERLANGEN, FED REP GER
POPLE, JA
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(19)
:6159
-6173
[12]
LIH POTENTIAL CURVES AND WAVEFUNCTIONS FOR X1SIGMA+, A1SIGMA+, B1PI,3SIGMA+, AND 3PI
[J].
DOCKEN, KK
论文数:
0
引用数:
0
h-index:
0
DOCKEN, KK
;
HINZE, J
论文数:
0
引用数:
0
h-index:
0
HINZE, J
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
57
(11)
:4928
-&
[13]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
[J].
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(07)
:2823
-+
[14]
EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
[J].
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
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(01)
:111
-116
[15]
THEORETICAL-STUDY OF LI2H .2. CORRELATION DIAGRAM, AND COLLINEAR REACTIONS OF H WITH LI2 AND LI WITH LIH IN GROUND AND EXCITED-STATES
[J].
ENGLAND, WB
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
ENGLAND, WB
;
SABELLI, NH
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
SABELLI, NH
;
WAHL, AC
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
WAHL, AC
;
KARO, A
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
KARO, A
.
JOURNAL OF PHYSICAL CHEMISTRY,
1977,
81
(08)
:772
-776
[16]
THEORETICAL-STUDY OF LI2H .1. BASIS SET AND COMPUTATIONAL SURVEY OF EXCITED-STATES AND POSSIBLE REACTION PATHS
[J].
ENGLAND, WB
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ENGLAND, WB
;
SABELLI, NH
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
SABELLI, NH
;
WAHL, AC
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
WAHL, AC
.
JOURNAL OF CHEMICAL PHYSICS,
1975,
63
(11)
:4596
-4605
[17]
A COMBINATION OF PSEUDOPOTENTIALS AND DENSITY FUNCTIONALS - RESULTS FOR LI-N(M+),NA-N(M+) AND K-N(M+) CLUSTERS (NLESS-THAN-OR-EQUAL-TO4-M=0,1)
[J].
FLAD, J
论文数:
0
引用数:
0
h-index:
0
FLAD, J
;
IGEL, G
论文数:
0
引用数:
0
h-index:
0
IGEL, G
;
DOLG, M
论文数:
0
引用数:
0
h-index:
0
DOLG, M
;
STOLL, H
论文数:
0
引用数:
0
h-index:
0
STOLL, H
;
PREUSS, H
论文数:
0
引用数:
0
h-index:
0
PREUSS, H
.
CHEMICAL PHYSICS,
1983,
75
(03)
:331
-345
[18]
FREEMAN DV, 1975, J CHEM PHYS, V64, P2641
[19]
DYNAMIC JAHN-TELLER EFFECT IN ELECTRONIC GROUND-STATE OF LI3 - ABINITIO CALCULATION OF BO HYPERSURFACE AND LOWEST VIBRONIC STATES OF LI3
[J].
GERBER, WH
论文数:
0
引用数:
0
h-index:
0
GERBER, WH
;
SCHUMACHER, E
论文数:
0
引用数:
0
h-index:
0
SCHUMACHER, E
.
JOURNAL OF CHEMICAL PHYSICS,
1978,
69
(04)
:1692
-1703
[20]
THE ELECTRONIC-STRUCTURE OF THE LITHIUM TRIMER ANION AND CATION
[J].
GOLE, JL
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,OFF COMP SERV,ATLANTA,GA 30332
GOLE, JL
;
CHILDS, RH
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,OFF COMP SERV,ATLANTA,GA 30332
CHILDS, RH
;
DIXON, DA
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,OFF COMP SERV,ATLANTA,GA 30332
DIXON, DA
;
EADES, RA
论文数:
0
引用数:
0
h-index:
0
机构:
GEORGIA INST TECHNOL,OFF COMP SERV,ATLANTA,GA 30332
EADES, RA
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(12)
:6368
-6375
←
1
2
3
4
5
6
7
→