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COLLISION-INDUCED ISOMERIZATION OF A SEMIRIGID BENDER HYDROGEN-CYANIDE
被引:20
作者
:
LAN, BL
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV,CHERRY L EMERSON CTR SCI COMPUTAT,ATLANTA,GA 30322
EMORY UNIV,CHERRY L EMERSON CTR SCI COMPUTAT,ATLANTA,GA 30322
LAN, BL
[
1
]
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV,CHERRY L EMERSON CTR SCI COMPUTAT,ATLANTA,GA 30322
EMORY UNIV,CHERRY L EMERSON CTR SCI COMPUTAT,ATLANTA,GA 30322
BOWMAN, JM
[
1
]
机构
:
[1]
EMORY UNIV,CHERRY L EMERSON CTR SCI COMPUTAT,ATLANTA,GA 30322
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1994年
/ 101卷
/ 10期
关键词
:
D O I
:
10.1063/1.468051
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
:
The isomerization of a hydrogen cyanide molecule from a localized HCN state to a localized HNC state is formulated as a bimolecular scattering process. The scattering partner is Ar, and the intermolecular interaction potential is written as a pairwise summation of Lennard-Jones potentials. The parameters of this potential are optimized to yield the correct Ar-hydrogen cyanide van der Waals structure. The intramolecular isomerization potential is based on an approximate reaction path through a three-dimensional ab initio potential, and HCN/HNC is treated as a semirigid bender. Eighty molecular eigenstates are calculated, and used as a coupled-channel basis in a scattering calculation in which the hydrogen cyanide rotation is treated in the infinite order sudden approximation. Transition probabilities and cumulative reaction probabilities to HNC states from initial HCN states are focused on; however, some results to final delocalized states are also presented. The bimolecular isomerization rate constant is presented over a wide temperature range. The energy transfer between Ar and initial HCN states is also briefly examined, as a function of the initial relative translational energy. © 1994 American Institute of Physics.
引用
收藏
页码:8564 / 8571
页数:8
相关论文
共 35 条
[1]
VIBRATIONAL LEVELS AND TUNNELING DYNAMICS BY THE OPTIMAL COORDINATES, SELF-CONSISTENT FIELD METHOD - A STUDY OF HCN REVERSIBLE HNC
BACIC, Z
论文数:
0
引用数:
0
h-index:
0
机构:
HEBREW UNIV JERUSALEM, DEPT PHYS CHEM, IL-91904 JERUSALEM, ISRAEL
BACIC, Z
GERBER, RB
论文数:
0
引用数:
0
h-index:
0
机构:
HEBREW UNIV JERUSALEM, DEPT PHYS CHEM, IL-91904 JERUSALEM, ISRAEL
GERBER, RB
RATNER, MA
论文数:
0
引用数:
0
h-index:
0
机构:
HEBREW UNIV JERUSALEM, DEPT PHYS CHEM, IL-91904 JERUSALEM, ISRAEL
RATNER, MA
[J].
JOURNAL OF PHYSICAL CHEMISTRY,
1986,
90
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3612
[2]
BERNE BJ, 1982, J PHYS CHEM-US, V86, P1982
[3]
ABINITIO CALCULATION OF A GLOBAL POTENTIAL, VIBRATIONAL ENERGIES, AND WAVE-FUNCTIONS FOR HCN/HNC, AND A SIMULATION OF THE (A)OVER-TILDE-(X)OVER-TILDE EMISSION-SPECTRUM
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
BOWMAN, JM
GAZDY, B
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
GAZDY, B
BENTLEY, JA
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
BENTLEY, JA
LEE, TJ
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
LEE, TJ
DATEO, CE
论文数:
0
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0
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0
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EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
DATEO, CE
[J].
JOURNAL OF CHEMICAL PHYSICS,
1993,
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REDUCED DIMENSIONALITY THEORY OF QUANTUM REACTIVE SCATTERING
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Emory University, Atlanta
BOWMAN, JM
[J].
JOURNAL OF PHYSICAL CHEMISTRY,
1991,
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VARIATIONAL CALCULATIONS OF BOUND AND QUASI-BOUND STATES OF HCO (J=0 AND 1) AND COMPARISON WITH EXPERIMENT
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Emory University, Atlanta
BOWMAN, JM
GAZDY, B
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Emory University, Atlanta
GAZDY, B
[J].
CHEMICAL PHYSICS LETTERS,
1992,
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317
[6]
COMPLEX COORDINATE, SELF-CONSISTENT FIELD CALCULATIONS OF VIBRATIONAL RESONANCE ENERGIES
CHRISTOFFEL, KM
论文数:
0
引用数:
0
h-index:
0
CHRISTOFFEL, KM
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
BOWMAN, JM
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
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5374
[7]
A NEW THEORY FOR VIBRATIONAL AND ROTATIONAL ENERGY-TRANSFER IN THE COLLISIONS OF ATOMS WITH SYMMETRIC TOP MOLECULES
CLARY, DC
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0
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0
h-index:
0
CLARY, DC
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
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[8]
QUANTUM STUDY OF VIBRATIONAL-EXCITATION IN THE 3-DIMENSIONAL COLLISIONS OF CO2 WITH RARE-GAS ATOMS
CLARY, DC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCASHIRE,ENGLAND
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCASHIRE,ENGLAND
CLARY, DC
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(01)
: 209
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219
[9]
QUANTUM CALCULATIONS ON THE COLLISIONS OF NON-LINEAR TRIATOMIC-MOLECULES WITH ATOMS - VIBRATIONAL-EXCITATION IN HE+SO2(V1V2V3)
CLARY, DC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCASHIRE,ENGLAND
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCASHIRE,ENGLAND
CLARY, DC
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(06)
: 2899
-
2907
[10]
INTRAMOLECULAR RATE-PROCESS - ISOMERIZATION DYNAMICS AND THE TRANSITION TO CHAOS
DELEON, N
论文数:
0
引用数:
0
h-index:
0
DELEON, N
BERNE, BJ
论文数:
0
引用数:
0
h-index:
0
BERNE, BJ
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(07)
: 3495
-
3510
←
1
2
3
4
→
共 35 条
[1]
VIBRATIONAL LEVELS AND TUNNELING DYNAMICS BY THE OPTIMAL COORDINATES, SELF-CONSISTENT FIELD METHOD - A STUDY OF HCN REVERSIBLE HNC
BACIC, Z
论文数:
0
引用数:
0
h-index:
0
机构:
HEBREW UNIV JERUSALEM, DEPT PHYS CHEM, IL-91904 JERUSALEM, ISRAEL
BACIC, Z
GERBER, RB
论文数:
0
引用数:
0
h-index:
0
机构:
HEBREW UNIV JERUSALEM, DEPT PHYS CHEM, IL-91904 JERUSALEM, ISRAEL
GERBER, RB
RATNER, MA
论文数:
0
引用数:
0
h-index:
0
机构:
HEBREW UNIV JERUSALEM, DEPT PHYS CHEM, IL-91904 JERUSALEM, ISRAEL
RATNER, MA
[J].
JOURNAL OF PHYSICAL CHEMISTRY,
1986,
90
(16)
: 3606
-
3612
[2]
BERNE BJ, 1982, J PHYS CHEM-US, V86, P1982
[3]
ABINITIO CALCULATION OF A GLOBAL POTENTIAL, VIBRATIONAL ENERGIES, AND WAVE-FUNCTIONS FOR HCN/HNC, AND A SIMULATION OF THE (A)OVER-TILDE-(X)OVER-TILDE EMISSION-SPECTRUM
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
BOWMAN, JM
GAZDY, B
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
GAZDY, B
BENTLEY, JA
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
BENTLEY, JA
LEE, TJ
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
LEE, TJ
DATEO, CE
论文数:
0
引用数:
0
h-index:
0
机构:
EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA
DATEO, CE
[J].
JOURNAL OF CHEMICAL PHYSICS,
1993,
99
(01)
: 308
-
323
[4]
REDUCED DIMENSIONALITY THEORY OF QUANTUM REACTIVE SCATTERING
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Emory University, Atlanta
BOWMAN, JM
[J].
JOURNAL OF PHYSICAL CHEMISTRY,
1991,
95
(13)
: 4960
-
4968
[5]
VARIATIONAL CALCULATIONS OF BOUND AND QUASI-BOUND STATES OF HCO (J=0 AND 1) AND COMPARISON WITH EXPERIMENT
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Emory University, Atlanta
BOWMAN, JM
GAZDY, B
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Emory University, Atlanta
GAZDY, B
[J].
CHEMICAL PHYSICS LETTERS,
1992,
200
(03)
: 311
-
317
[6]
COMPLEX COORDINATE, SELF-CONSISTENT FIELD CALCULATIONS OF VIBRATIONAL RESONANCE ENERGIES
CHRISTOFFEL, KM
论文数:
0
引用数:
0
h-index:
0
CHRISTOFFEL, KM
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
BOWMAN, JM
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(11)
: 5370
-
5374
[7]
A NEW THEORY FOR VIBRATIONAL AND ROTATIONAL ENERGY-TRANSFER IN THE COLLISIONS OF ATOMS WITH SYMMETRIC TOP MOLECULES
CLARY, DC
论文数:
0
引用数:
0
h-index:
0
CLARY, DC
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(10)
: 4466
-
4473
[8]
QUANTUM STUDY OF VIBRATIONAL-EXCITATION IN THE 3-DIMENSIONAL COLLISIONS OF CO2 WITH RARE-GAS ATOMS
CLARY, DC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCASHIRE,ENGLAND
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCASHIRE,ENGLAND
CLARY, DC
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(01)
: 209
-
219
[9]
QUANTUM CALCULATIONS ON THE COLLISIONS OF NON-LINEAR TRIATOMIC-MOLECULES WITH ATOMS - VIBRATIONAL-EXCITATION IN HE+SO2(V1V2V3)
CLARY, DC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCASHIRE,ENGLAND
UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCASHIRE,ENGLAND
CLARY, DC
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(06)
: 2899
-
2907
[10]
INTRAMOLECULAR RATE-PROCESS - ISOMERIZATION DYNAMICS AND THE TRANSITION TO CHAOS
DELEON, N
论文数:
0
引用数:
0
h-index:
0
DELEON, N
BERNE, BJ
论文数:
0
引用数:
0
h-index:
0
BERNE, BJ
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(07)
: 3495
-
3510
←
1
2
3
4
→