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MOLECULAR-DYNAMICS SIMULATION OF LIQUID CH3F, CHF3, CH3CL, CH3CN, CO2 AND CS2 WITH NEW PAIR POTENTIALS
被引:104
作者
:
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
BOHM, HJ
MEISSNER, C
论文数:
0
引用数:
0
h-index:
0
MEISSNER, C
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
机构
:
来源
:
MOLECULAR PHYSICS
|
1984年
/ 53卷
/ 03期
关键词
:
D O I
:
10.1080/00268978400102581
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:651 / 672
页数:22
相关论文
共 56 条
[1]
Berendsen H. J. C., 1981, Intermol Forces, V14, P331
[2]
N-2-N-2 INTERACTION POTENTIAL FROM ABINITIO CALCULATIONS, WITH APPLICATION TO THE STRUCTURE OF (N-2)2
[J].
BERNS, RM
论文数:
0
引用数:
0
h-index:
0
机构:
Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, Nijmegen
BERNS, RM
;
VANDERAVOIRD, A
论文数:
0
引用数:
0
h-index:
0
机构:
Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, Nijmegen
VANDERAVOIRD, A
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(11)
:6107
-6116
[3]
NEUTRON-DIFFRACTION STUDY OF LIQUID ACETONITRILE .1. CD3C14N
[J].
BERTAGNOLLI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,D-7500 KARLSRUHE,FED REP GER
BERTAGNOLLI, H
;
CHIEUX, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,D-7500 KARLSRUHE,FED REP GER
CHIEUX, P
;
ZEIDLER, MD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,D-7500 KARLSRUHE,FED REP GER
ZEIDLER, MD
.
MOLECULAR PHYSICS,
1976,
32
(03)
:759
-773
[4]
MOLECULAR PAIR-CORRELATION FUNCTION OF LIQUID ACETONITRILE FROM X-RAY AND NEUTRON-DIFFRACTION STUDIES
[J].
BERTAGNOLLI, H
论文数:
0
引用数:
0
h-index:
0
BERTAGNOLLI, H
;
ZEIDLER, MD
论文数:
0
引用数:
0
h-index:
0
ZEIDLER, MD
.
MOLECULAR PHYSICS,
1978,
35
(01)
:177
-192
[5]
NEUTRON-DIFFRACTION STUDY OF LIQUID ACETONITRILE .2. CD3C15N
[J].
BERTAGNOLLI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,D-7500 KARLSRUHE,FED REP GER
BERTAGNOLLI, H
;
CHIEUX, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,D-7500 KARLSRUHE,FED REP GER
CHIEUX, P
;
ZEIDLER, MD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,D-7500 KARLSRUHE,FED REP GER
ZEIDLER, MD
.
MOLECULAR PHYSICS,
1976,
32
(06)
:1731
-1736
[6]
A STUDY OF SHORT-RANGE REPULSIONS
[J].
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
BOHM, HJ
;
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
.
JOURNAL OF CHEMICAL PHYSICS,
1982,
77
(04)
:2028
-2034
[7]
MOLECULAR-MOTION IN A MODEL OF LIQUID ACETONITRILE
[J].
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
BOHM, HJ
;
LYNDENBELL, RM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
LYNDENBELL, RM
;
MADDEN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
MADDEN, PA
;
MCDONALD, IR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
MCDONALD, IR
.
MOLECULAR PHYSICS,
1984,
51
(03)
:761
-777
[8]
AN EFFECTIVE PAIR POTENTIAL FOR LIQUID ACETONITRILE
[J].
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
BOHM, HJ
;
MCDONALD, IR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
MCDONALD, IR
;
MADDEN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
MADDEN, PA
.
MOLECULAR PHYSICS,
1983,
49
(02)
:347
-360
[9]
INTERMOLECULAR POTENTIALS FOR CH4, CH3F, CHF3, CH3CL, CH2CL2, CH3CN AND CO2
[J].
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
BOHM, HJ
;
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
;
SCHIFFER, H
论文数:
0
引用数:
0
h-index:
0
SCHIFFER, H
.
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(03)
:1389
-1395
[10]
VAN DER WAALS VOLUMES + RADII
[J].
BONDI, A
论文数:
0
引用数:
0
h-index:
0
BONDI, A
.
JOURNAL OF PHYSICAL CHEMISTRY,
1964,
68
(03)
:441
-+
←
1
2
3
4
5
6
→
共 56 条
[1]
Berendsen H. J. C., 1981, Intermol Forces, V14, P331
[2]
N-2-N-2 INTERACTION POTENTIAL FROM ABINITIO CALCULATIONS, WITH APPLICATION TO THE STRUCTURE OF (N-2)2
[J].
BERNS, RM
论文数:
0
引用数:
0
h-index:
0
机构:
Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, Nijmegen
BERNS, RM
;
VANDERAVOIRD, A
论文数:
0
引用数:
0
h-index:
0
机构:
Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, Nijmegen
VANDERAVOIRD, A
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(11)
:6107
-6116
[3]
NEUTRON-DIFFRACTION STUDY OF LIQUID ACETONITRILE .1. CD3C14N
[J].
BERTAGNOLLI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,D-7500 KARLSRUHE,FED REP GER
BERTAGNOLLI, H
;
CHIEUX, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,D-7500 KARLSRUHE,FED REP GER
CHIEUX, P
;
ZEIDLER, MD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,D-7500 KARLSRUHE,FED REP GER
ZEIDLER, MD
.
MOLECULAR PHYSICS,
1976,
32
(03)
:759
-773
[4]
MOLECULAR PAIR-CORRELATION FUNCTION OF LIQUID ACETONITRILE FROM X-RAY AND NEUTRON-DIFFRACTION STUDIES
[J].
BERTAGNOLLI, H
论文数:
0
引用数:
0
h-index:
0
BERTAGNOLLI, H
;
ZEIDLER, MD
论文数:
0
引用数:
0
h-index:
0
ZEIDLER, MD
.
MOLECULAR PHYSICS,
1978,
35
(01)
:177
-192
[5]
NEUTRON-DIFFRACTION STUDY OF LIQUID ACETONITRILE .2. CD3C15N
[J].
BERTAGNOLLI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,D-7500 KARLSRUHE,FED REP GER
BERTAGNOLLI, H
;
CHIEUX, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,D-7500 KARLSRUHE,FED REP GER
CHIEUX, P
;
ZEIDLER, MD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,D-7500 KARLSRUHE,FED REP GER
ZEIDLER, MD
.
MOLECULAR PHYSICS,
1976,
32
(06)
:1731
-1736
[6]
A STUDY OF SHORT-RANGE REPULSIONS
[J].
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
BOHM, HJ
;
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
.
JOURNAL OF CHEMICAL PHYSICS,
1982,
77
(04)
:2028
-2034
[7]
MOLECULAR-MOTION IN A MODEL OF LIQUID ACETONITRILE
[J].
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
BOHM, HJ
;
LYNDENBELL, RM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
LYNDENBELL, RM
;
MADDEN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
MADDEN, PA
;
MCDONALD, IR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
MCDONALD, IR
.
MOLECULAR PHYSICS,
1984,
51
(03)
:761
-777
[8]
AN EFFECTIVE PAIR POTENTIAL FOR LIQUID ACETONITRILE
[J].
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
BOHM, HJ
;
MCDONALD, IR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
MCDONALD, IR
;
MADDEN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,CHEM LAB,DEPT THEORET CHEM,CAMBRIDGE CB2 1EW,ENGLAND
MADDEN, PA
.
MOLECULAR PHYSICS,
1983,
49
(02)
:347
-360
[9]
INTERMOLECULAR POTENTIALS FOR CH4, CH3F, CHF3, CH3CL, CH2CL2, CH3CN AND CO2
[J].
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
BOHM, HJ
;
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
;
SCHIFFER, H
论文数:
0
引用数:
0
h-index:
0
SCHIFFER, H
.
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(03)
:1389
-1395
[10]
VAN DER WAALS VOLUMES + RADII
[J].
BONDI, A
论文数:
0
引用数:
0
h-index:
0
BONDI, A
.
JOURNAL OF PHYSICAL CHEMISTRY,
1964,
68
(03)
:441
-+
←
1
2
3
4
5
6
→