Quantum-classical calculation of cross sections and rate constants for the H2+CN→HCN+H reaction

被引：26

作者：

Coletti, C ^{[1
]}

Billing, GD ^{[1
]}

机构：

[1] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 24期

关键词：

D O I：

10.1063/1.1290283

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：

Initially state-selected cross sections and thermal rate constants for the reaction CN+H-2--> HCN+H have been calculated using a mixed quantum-classical method: the vibrations of the two reagents are treated quantum mechanically by means of an exact solution of the time-dependent Schrodinger equation, while translational and rotational motions are treated classically. Coupling between quantum and classical degrees of freedom is realized within an effective Hamiltonian approach. (C) 2000 American Institute of Physics. [S0021-9606(00)00138-0].

引用

页码：11101 / 11108

页数：8

共 29 条

[1] KINETIC-STUDIES OF THE GAS-PHASE REACTIONS OF CN WITH O-2 AND H-2 FROM 294-K TO 1000-K [J].

ATAKAN, B ;

JACOBS, A ;

WAHL, M ;

WELLER, R ;

WOLFRUM, J .

CHEMICAL PHYSICS LETTERS, 1989, 154 (05) :449-453

[2] A quantum-classical study of the reaction CO(v(1),j(1))+OH(v(2),j(2))->CO2+H [J].

Balakrishnan, N ;

Billing, GD .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (11) :4005-4011

[3] Semiclassical wave packet study of V-V energy transfer in highly vibrationally excited CO molecules [J].

Balakrishnan, N ;

Billing, GD .

CHEMICAL PHYSICS, 1996, 204 (01) :77-87

[4] 3-DIMENSIONAL WAVEPACKET STUDY OF THE REACTION OH+H-2-]H2O+H - A MIXED QUANTAL/CLASSICAL APPROACH [J].

BALAKRISHNAN, N ;

BILLING, GD .

CHEMICAL PHYSICS, 1994, 189 (03) :499-509

[5] A MIXED QUANTAL CLASSICAL-STUDY OF THE REACTION OH+H-2-]H2O+H [J].

BALAKRISHNAN, N ;

BILLING, GD .

CHEMICAL PHYSICS LETTERS, 1995, 233 (1-2) :145-153

[6] INTEGRAL CROSS-SECTIONS AND RATE CONSTANTS FOR THE REACTION OH+H-2-]H2O+H - A SEMICLASSICAL WAVE-PACKET APPROACH [J].

BALAKRISHNAN, N ;

BILLING, GD .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (04) :2785-2792

[7] A quasiclassical trajectory study of product state distributions from the CN+H-2->HCN+H reaction [J].

Bethardy, GA ;

Wagner, AF ;

Schatz, GC ;

terHorst, MA .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (14) :6001-6015

[8] Initial vibrational level distribution of HCN[X1Σ+(v10v3)] from the CN(X2Σ+)+H2→HCN+H reaction [J].

Bethardy, GA ;

Northrup, FJ ;

He, G ;

Tokue, I ;

Macdonald, RG .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (11) :4224-4236

[9]

Billing G. D., 1997, ADV MOL DYNAMICS CHE

[10] A CLASSICAL PATH APPROACH TO REACTIVE SCATTERING .2. APPARATUS FOR 3-DIMENSIONAL APPLICATIONS [J].

BILLING, GD ;

MUCKERMAN, JT .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (11) :6830-6838

← 1 2 3 →