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COMBINED BOND POLARIZATION FUNCTION BASIS-SETS FOR ACCURATE ABINITIO CALCULATION OF THE DISSOCIATION-ENERGIES OF AHN MOLECULES (A = LI TO F)
被引:25
作者
:
MARTIN, JML
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV INSTELLING ANTWERP, DEPT CHEM, B-2610 WILRIJK, BELGIUM
UNIV INSTELLING ANTWERP, DEPT CHEM, B-2610 WILRIJK, BELGIUM
MARTIN, JML
[
1
]
FRANCOIS, JP
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV INSTELLING ANTWERP, DEPT CHEM, B-2610 WILRIJK, BELGIUM
UNIV INSTELLING ANTWERP, DEPT CHEM, B-2610 WILRIJK, BELGIUM
FRANCOIS, JP
[
1
]
GIJBELS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV INSTELLING ANTWERP, DEPT CHEM, B-2610 WILRIJK, BELGIUM
UNIV INSTELLING ANTWERP, DEPT CHEM, B-2610 WILRIJK, BELGIUM
GIJBELS, R
[
1
]
机构
:
[1]
UNIV INSTELLING ANTWERP, DEPT CHEM, B-2610 WILRIJK, BELGIUM
来源
:
JOURNAL OF COMPUTATIONAL CHEMISTRY
|
1989年
/ 10卷
/ 02期
关键词
:
D O I
:
10.1002/jcc.540100203
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:152 / 162
页数:11
相关论文
共 66 条
[31]
HUZINAGA S, 1985, COMPUT PHYS REP, V2, P279
[32]
ATOM EQUIVALENTS FOR RELATING ABINITIO ENERGIES TO ENTHALPIES OF FORMATION
IBRAHIM, MR
论文数:
0
引用数:
0
h-index:
0
机构:
FRIEDRICH ALEXANDER UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,HENKESTR 42,D-8520 ERLANGEN,FED REP GER
IBRAHIM, MR
SCHLEYER, PV
论文数:
0
引用数:
0
h-index:
0
机构:
FRIEDRICH ALEXANDER UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,HENKESTR 42,D-8520 ERLANGEN,FED REP GER
SCHLEYER, PV
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1985,
6
(03)
: 157
-
167
[33]
JOHANSSON A, 1973, THEOR CHIM ACTA, V29, P159
[34]
IMPROVED THEORETICAL GROUND-STATE ENERGY OF HYDROGEN MOLECULE
KOLOS, W
论文数:
0
引用数:
0
h-index:
0
KOLOS, W
WOLNIEWICZ, L
论文数:
0
引用数:
0
h-index:
0
WOLNIEWICZ, L
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(01)
: 404
-
+
[35]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS
KRISHNAN, R
论文数:
0
引用数:
0
h-index:
0
KRISHNAN, R
BINKLEY, JS
论文数:
0
引用数:
0
h-index:
0
BINKLEY, JS
SEEGER, R
论文数:
0
引用数:
0
h-index:
0
SEEGER, R
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(01)
: 650
-
654
[36]
APPROXIMATE 4TH-ORDER PERTURBATION-THEORY OF ELECTRON CORRELATION ENERGY
KRISHNAN, R
论文数:
0
引用数:
0
h-index:
0
KRISHNAN, R
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1978,
14
(01)
: 91
-
100
[37]
CONTRIBUTION OF TRIPLE SUBSTITUTIONS TO THE ELECTRON CORRELATION-ENERGY IN 4TH ORDER PERTURBATION-THEORY
KRISHNAN, R
论文数:
0
引用数:
0
h-index:
0
KRISHNAN, R
FRISCH, MJ
论文数:
0
引用数:
0
h-index:
0
FRISCH, MJ
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(07)
: 4244
-
4245
[38]
CONFIGURATION INTERACTION CALCULATIONS ON NITROGEN MOLECULE
LANGHOFF, SR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,CHEM DEPT BG10,SEATTLE,WA 98105
UNIV WASHINGTON,CHEM DEPT BG10,SEATTLE,WA 98105
LANGHOFF, SR
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,CHEM DEPT BG10,SEATTLE,WA 98105
UNIV WASHINGTON,CHEM DEPT BG10,SEATTLE,WA 98105
DAVIDSON, ER
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1974,
8
(01)
: 61
-
72
[39]
COMPARISON BETWEEN 6-31 + BOND FUNCTIONS AND 6-31G-STAR BASIS-SETS IN UMP CALCULATIONS OF DISSOCIATION-ENERGIES OF THE 1ST ROW ELEMENT COMPOUNDS .1.
MACH, P
论文数:
0
引用数:
0
h-index:
0
MACH, P
KYSEL, O
论文数:
0
引用数:
0
h-index:
0
KYSEL, O
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1985,
6
(04)
: 312
-
315
[40]
MARTIN J, UNPUB
←
1
2
3
4
5
6
7
→
共 66 条
[31]
HUZINAGA S, 1985, COMPUT PHYS REP, V2, P279
[32]
ATOM EQUIVALENTS FOR RELATING ABINITIO ENERGIES TO ENTHALPIES OF FORMATION
IBRAHIM, MR
论文数:
0
引用数:
0
h-index:
0
机构:
FRIEDRICH ALEXANDER UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,HENKESTR 42,D-8520 ERLANGEN,FED REP GER
IBRAHIM, MR
SCHLEYER, PV
论文数:
0
引用数:
0
h-index:
0
机构:
FRIEDRICH ALEXANDER UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,HENKESTR 42,D-8520 ERLANGEN,FED REP GER
SCHLEYER, PV
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1985,
6
(03)
: 157
-
167
[33]
JOHANSSON A, 1973, THEOR CHIM ACTA, V29, P159
[34]
IMPROVED THEORETICAL GROUND-STATE ENERGY OF HYDROGEN MOLECULE
KOLOS, W
论文数:
0
引用数:
0
h-index:
0
KOLOS, W
WOLNIEWICZ, L
论文数:
0
引用数:
0
h-index:
0
WOLNIEWICZ, L
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(01)
: 404
-
+
[35]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS
KRISHNAN, R
论文数:
0
引用数:
0
h-index:
0
KRISHNAN, R
BINKLEY, JS
论文数:
0
引用数:
0
h-index:
0
BINKLEY, JS
SEEGER, R
论文数:
0
引用数:
0
h-index:
0
SEEGER, R
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(01)
: 650
-
654
[36]
APPROXIMATE 4TH-ORDER PERTURBATION-THEORY OF ELECTRON CORRELATION ENERGY
KRISHNAN, R
论文数:
0
引用数:
0
h-index:
0
KRISHNAN, R
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1978,
14
(01)
: 91
-
100
[37]
CONTRIBUTION OF TRIPLE SUBSTITUTIONS TO THE ELECTRON CORRELATION-ENERGY IN 4TH ORDER PERTURBATION-THEORY
KRISHNAN, R
论文数:
0
引用数:
0
h-index:
0
KRISHNAN, R
FRISCH, MJ
论文数:
0
引用数:
0
h-index:
0
FRISCH, MJ
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(07)
: 4244
-
4245
[38]
CONFIGURATION INTERACTION CALCULATIONS ON NITROGEN MOLECULE
LANGHOFF, SR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,CHEM DEPT BG10,SEATTLE,WA 98105
UNIV WASHINGTON,CHEM DEPT BG10,SEATTLE,WA 98105
LANGHOFF, SR
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,CHEM DEPT BG10,SEATTLE,WA 98105
UNIV WASHINGTON,CHEM DEPT BG10,SEATTLE,WA 98105
DAVIDSON, ER
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1974,
8
(01)
: 61
-
72
[39]
COMPARISON BETWEEN 6-31 + BOND FUNCTIONS AND 6-31G-STAR BASIS-SETS IN UMP CALCULATIONS OF DISSOCIATION-ENERGIES OF THE 1ST ROW ELEMENT COMPOUNDS .1.
MACH, P
论文数:
0
引用数:
0
h-index:
0
MACH, P
KYSEL, O
论文数:
0
引用数:
0
h-index:
0
KYSEL, O
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1985,
6
(04)
: 312
-
315
[40]
MARTIN J, UNPUB
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1
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3
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5
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7
→