Effect of reagent vibrational excitation on the dynamics of the Cl+HD->HCl(DCl)+D(H) reaction

被引：29

作者：

Aoiz, FJ

Banares, L

机构：

[1] Departamento de Química Física, Facultad de Química, Universidad Complutense

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 247卷 / 03期

关键词：

D O I：

10.1016/0009-2614(95)01215-2

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 effect of vibrational excitation of the HD reagent on the reaction dynamics of the Cl + HD(upsilon = 0, 1, j = 0) --> HCl(DCl) + D(H) system has been investigated by means of quasi-classical trajectory calculations on a new ab initio potential energy surface (PES) at several collision energies. It has been observed that, whereas the scattering is backward in both channels when the reaction is carried out from HD(upsilon = 0), it becomes predominantly forward if the reaction takes place with HD in upsilon = 1. The results are compared with recent experimental data for the photo-initiated Cl + CH4(nu(3) = 1) --> HCl + CH3 reaction and discussed in terms of the role of the impact parameter on the dynamics and the orientation of the reagents on a strongly collinear PES.

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页码：232 / 242

页数：11

相关论文

共 31 条

[1] REACTIVE SCATTERING OF ATOMS AND RADICALS [J].

ALAGIA, M ;

BALUCANI, N ;

CASAVECCHIA, P ;

STRANGES, D ;

VOLPI, GG .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1995, 91 (04) :575-596

[2]

ALLISON T, UNPUB

[3]

ALLISON T, IN PRESS

[4] CLASSICAL DYNAMICS CALCULATIONS FOR THE F+H2-]HF+H REACTION ON 2 RECENT POTENTIAL-ENERGY SURFACES [J].

AOIZ, FJ ;

BANARES, L ;

HERRERO, VJ ;

RABANOS, VS .

CHEMICAL PHYSICS LETTERS, 1994, 218 (5-6) :422-432

[5] ENERGY-DEPENDENCE OF THE REACTION CROSS-SECTION FOR THE F+H2(UPSILON=0,J=0,1,2)-]HF(UPSILON')+H REACTION FROM QUASI-CLASSICAL TRAJECTORY CALCULATIONS [J].

AOIZ, FJ ;

BANARES, L ;

HERRERO, VJ ;

RABANOS, VS .

CHEMICAL PHYSICS, 1994, 187 (03) :227-240

[6] QUANTUM-MECHANICAL AND QUASI-CLASSICAL CALCULATIONS FOR THE H+D-2-]HD+D REACTION - REACTION PROBABILITIES AND DIFFERENTIAL CROSS SECTIONS [J].

AOIZ, FJ ;

BANARES, L ;

DMELLO, MJ ;

HERRERO, VJ ;

RABANOS, VS ;

SCHNIEDER, L ;

WYATT, RE .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (07) :5781-5791

[7] THE F+HD-]DF(HF)+H(D) REACTION REVISITED - QUASI-CLASSICAL TRAJECTORY STUDY ON AN AB-INITIO POTENTIAL-ENERGY SURFACE AND COMPARISON WITH MOLECULAR-BEAM EXPERIMENTS [J].

AOIZ, FJ ;

BANARES, L ;

HERRERO, VJ ;

RABANOS, VS ;

STARK, K ;

WERNER, HJ .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (23) :9248-9262

[8] CLASSICAL DYNAMICS FOR THE F+H2-]HF+H REACTION ON A NEW AB-INITIO POTENTIAL-ENERGY SURFACE - A DIRECT COMPARISON WITH EXPERIMENT [J].

AOIZ, FJ ;

BANARES, L ;

HERRERO, VJ ;

RABANOS, VS ;

STARK, K ;

WERNER, HJ .

CHEMICAL PHYSICS LETTERS, 1994, 223 (03) :215-226

[9] QUASI-CLASSICAL STATE TO STATE REACTION CROSS-SECTIONS FOR D+H2(V=0, J=0)-]HD(V',J')+H - FORMATION AND CHARACTERISTICS OF SHORT-LIVED COLLISION COMPLEXES [J].

AOIZ, FJ ;

HERRERO, VJ ;

RABANOS, VS .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (10) :7423-7436

[10] QUASI-CLASSICAL TRAJECTORY STUDY OF A 2 ENDS REACTION - F+HD-]HF (DF)+D (H) - COMPARISON OF VIBRATIONALLY STATE-RESOLVED INTEGRAL AND DIFFERENTIAL CROSS-SECTIONS ON 3 DIFFERENT SURFACES [J].

AOIZ, FJ ;

HERRERO, VJ ;

NOGUEIRA, MM ;

RABANOS, VS .

CHEMICAL PHYSICS LETTERS, 1993, 211 (01) :72-81

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