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MINIMAL BASIS SET MINI-1 POWERFUL TOOL FOR CALCULATING OF MOLECULAR-INTERACTIONS .1. NEUTRAL COMPLEXES
被引:86
作者
:
HOBZA, P
论文数:
0
引用数:
0
h-index:
0
机构:
ACAD SCI GDR,CENT INST PHYS CHEM,DDR-1199 BERLIN,GER DEM REP
ACAD SCI GDR,CENT INST PHYS CHEM,DDR-1199 BERLIN,GER DEM REP
HOBZA, P
[
1
]
SAUER, J
论文数:
0
引用数:
0
h-index:
0
机构:
ACAD SCI GDR,CENT INST PHYS CHEM,DDR-1199 BERLIN,GER DEM REP
ACAD SCI GDR,CENT INST PHYS CHEM,DDR-1199 BERLIN,GER DEM REP
SAUER, J
[
1
]
机构
:
[1]
ACAD SCI GDR,CENT INST PHYS CHEM,DDR-1199 BERLIN,GER DEM REP
来源
:
THEORETICA CHIMICA ACTA
|
1984年
/ 65卷
/ 04期
关键词
:
D O I
:
10.1007/BF00548253
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:279 / 290
页数:12
相关论文
共 55 条
[1]
THE IN-EQUIVALENCE OF THE HCL MOLECULES IN (HCL)2 - AN SCF ABINITIO CALCULATION
ALLAVENA, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
ALLAVENA, M
SILVI, B
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
SILVI, B
CIPRIANI, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
CIPRIANI, J
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(09)
: 4573
-
4577
[2]
ABINITIO STUDIES OF DONOR-ACCEPTOR COMPLEXES BETWEEN WATER AND VARIOUS ATOMS
BENTLEY, J
论文数:
0
引用数:
0
h-index:
0
BENTLEY, J
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1982,
104
(10)
: 2754
-
2759
[3]
EXISTENCE AND MOLECULAR-PROPERTIES OF A GAS-PHASE, HYDROGEN-BONDED COMPLEX BETWEEN HYDROGEN-FLUORIDE AND WATER ESTABLISHED FROM MICROWAVE SPECTROSCOPY
BEVAN, JW
论文数:
0
引用数:
0
h-index:
0
机构:
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
BEVAN, JW
LEGON, AC
论文数:
0
引用数:
0
h-index:
0
机构:
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
LEGON, AC
MILLEN, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
MILLEN, DJ
ROGERS, SC
论文数:
0
引用数:
0
h-index:
0
机构:
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
ROGERS, SC
[J].
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS,
1975,
(09)
: 341
-
343
[4]
BOLIS G, 1982, IBM POK08 RES REP
[5]
CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
BOYS, SF
论文数:
0
引用数:
0
h-index:
0
BOYS, SF
BERNARDI, F
论文数:
0
引用数:
0
h-index:
0
BERNARDI, F
[J].
MOLECULAR PHYSICS,
1970,
19
(04)
: 553
-
&
[6]
ABINITIO STUDY OF THE STRUCTURES AND VIBRATIONAL-SPECTRA OF THE HUCKEL 4N HETEROCYCLES AZIRENE, OXIRENE, AND THIIRENE
CARSKY, P
论文数:
0
引用数:
0
h-index:
0
CARSKY, P
HESS, BA
论文数:
0
引用数:
0
h-index:
0
HESS, BA
SCHAAD, LJ
论文数:
0
引用数:
0
h-index:
0
SCHAAD, LJ
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1983,
105
(03)
: 396
-
402
[7]
CLEMENTI E, 1979, GAZZ CHIM ITAL, V109, P669
[8]
AB-INITIO CALCULATION OF VIBRATIONAL FORCE-FIELD OF WATER DIMER
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
POPLE, JA
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1975,
55
(1-3)
: 1
-
14
[9]
MOLECULAR-ORBITAL CALCULATION OF SOME VIBRATIONAL PROPERTIES OF COMPLEX BETWEEN HCN AND HF
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1973,
48
(03)
: 413
-
426
[10]
ABINITIO CALCULATION OF FORCE-FIELD OF HYDROGEN-FLUORIDE DIMER
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,COLUMBUS LABS,COLUMBUS,OH 43201
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,COLUMBUS LABS,COLUMBUS,OH 43201
POPLE, JA
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1976,
61
(01)
: 1
-
10
←
1
2
3
4
5
6
→
共 55 条
[1]
THE IN-EQUIVALENCE OF THE HCL MOLECULES IN (HCL)2 - AN SCF ABINITIO CALCULATION
ALLAVENA, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
ALLAVENA, M
SILVI, B
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
SILVI, B
CIPRIANI, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
UNIV PARIS 06,SPECTROCHIM MOLEC LAB,F-75230 PARIS 05,FRANCE
CIPRIANI, J
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(09)
: 4573
-
4577
[2]
ABINITIO STUDIES OF DONOR-ACCEPTOR COMPLEXES BETWEEN WATER AND VARIOUS ATOMS
BENTLEY, J
论文数:
0
引用数:
0
h-index:
0
BENTLEY, J
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1982,
104
(10)
: 2754
-
2759
[3]
EXISTENCE AND MOLECULAR-PROPERTIES OF A GAS-PHASE, HYDROGEN-BONDED COMPLEX BETWEEN HYDROGEN-FLUORIDE AND WATER ESTABLISHED FROM MICROWAVE SPECTROSCOPY
BEVAN, JW
论文数:
0
引用数:
0
h-index:
0
机构:
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
BEVAN, JW
LEGON, AC
论文数:
0
引用数:
0
h-index:
0
机构:
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
LEGON, AC
MILLEN, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
MILLEN, DJ
ROGERS, SC
论文数:
0
引用数:
0
h-index:
0
机构:
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
UCL, CHRISTOPHER INGOLD LABS, 20 GORDON ST, LONDON WC1H OAJ, ENGLAND
ROGERS, SC
[J].
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS,
1975,
(09)
: 341
-
343
[4]
BOLIS G, 1982, IBM POK08 RES REP
[5]
CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
BOYS, SF
论文数:
0
引用数:
0
h-index:
0
BOYS, SF
BERNARDI, F
论文数:
0
引用数:
0
h-index:
0
BERNARDI, F
[J].
MOLECULAR PHYSICS,
1970,
19
(04)
: 553
-
&
[6]
ABINITIO STUDY OF THE STRUCTURES AND VIBRATIONAL-SPECTRA OF THE HUCKEL 4N HETEROCYCLES AZIRENE, OXIRENE, AND THIIRENE
CARSKY, P
论文数:
0
引用数:
0
h-index:
0
CARSKY, P
HESS, BA
论文数:
0
引用数:
0
h-index:
0
HESS, BA
SCHAAD, LJ
论文数:
0
引用数:
0
h-index:
0
SCHAAD, LJ
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1983,
105
(03)
: 396
-
402
[7]
CLEMENTI E, 1979, GAZZ CHIM ITAL, V109, P669
[8]
AB-INITIO CALCULATION OF VIBRATIONAL FORCE-FIELD OF WATER DIMER
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
POPLE, JA
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1975,
55
(1-3)
: 1
-
14
[9]
MOLECULAR-ORBITAL CALCULATION OF SOME VIBRATIONAL PROPERTIES OF COMPLEX BETWEEN HCN AND HF
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1973,
48
(03)
: 413
-
426
[10]
ABINITIO CALCULATION OF FORCE-FIELD OF HYDROGEN-FLUORIDE DIMER
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,COLUMBUS LABS,COLUMBUS,OH 43201
CURTISS, LA
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,COLUMBUS LABS,COLUMBUS,OH 43201
POPLE, JA
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1976,
61
(01)
: 1
-
10
←
1
2
3
4
5
6
→