Time-dependent wave packet and quasiclassical trajectory study of the C(3P)+OH(X 2Π)→CO(X 1Σ+)+H(2S) reaction at the state-to-state level

被引:32
作者
Bulut, Niyazi [2 ]
Zanchet, Alexandre [3 ]
Honvault, Pascal [1 ]
Bussery-Honvault, Beatrice [1 ]
Banares, Luis [4 ]
机构
[1] Univ Franche Comte, Inst UTINAM, UMR CNRS 6213, UFR Sci & Tech, F-25030 Besancon, France
[2] Firat Univ, Dept Phys, TR-23169 Elazig, Turkey
[3] Univ Rennes 1, Inst Phys Rennes, UMR CNRS 6251, F-35042 Rennes, France
[4] Univ Complutense, Dept Quim Fis, Fac Quim, E-28040 Madrid, Spain
关键词
ab initio calculations; atom-molecule reactions; carbon; oxygen compounds; potential energy surfaces; reaction kinetics theory; reaction rate constants; rotational-vibrational energy transfer; rotational-vibrational states; QUANTUM DYNAMICS; CROSS-SECTIONS; SCATTERING;
D O I
10.1063/1.3125956
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 first calculations of state-to-state reaction probabilities and product state-resolved integral cross sections at selected collision energies (0.05, 0.1, 0.5, and 1.0 eV) for the title reaction on the ab initio potential energy surface of [Zanchet J. Phys. Chem. A 110, 12017 (2006)] with the OH reagent in selected rovibrational states (v=0-2, j=0-5) have been carried out by means of the real wave packet (RWP) and quasiclassical trajectory (QCT) methods. State-selected total reaction probabilities have been calculated for total angular momentum J=0 in a broad range of collision energies. Integral cross sections and state-specific rate coefficients have been obtained from the corresponding J=0 RWP reaction probabilities for initially selected rovibrational states by means of a capture model. The calculated RWP and QCT state-selected rate coefficients are practically temperature independent. Both RWP and QCT reaction probabilities, integral cross sections, and rate coefficients are almost independent of the initial rotational excitation. The RWP results are found to be in an overall good agreement with the corresponding QCT results. The present results have been compared with earlier wave packet calculations carried out on the same potential energy surface.
引用
收藏
页数:9
相关论文
共 18 条
[1]   Quantum wavepacket method for state-to-state reactive cross sections [J].
Althorpe, SC .
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (04) :1601-1616
[2]   Quantum reactive scattering of O(1D)+H2 and O(1D)+HD [J].
Balint-Kurti, GG ;
Gonzalez, AI ;
Goldfield, EM ;
Gray, SK .
FARADAY DISCUSSIONS, 1998, 110 :169-183
[3]   Evolution of quantum system in order domain of Chebyshev operator [J].
Chen, RQ ;
Guo, H .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (09) :3569-3578
[4]   Helicity decoupled quantum dynamics and capture model cross sections and rate constants for O(1D)+H2→OH+H [J].
Gray, SK ;
Goldfield, EM ;
Schatz, GC ;
Balint-Kurti, GG .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (06) :1141-1148
[5]   Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H2→HD+H reactive scattering [J].
Gray, SK ;
Balint-Kurti, GG .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (03) :950-962
[6]   A THEORETICAL-STUDY OF THE DYNAMICS OF THE REACTION C(3P)+NO(X2-PI)-]CN(X2-SIGMA+)+O(3P) [J].
HALVICK, P ;
RAYEZ, JC .
CHEMICAL PHYSICS, 1989, 131 (2-3) :375-390
[7]   Quantum mechanical calculation of product state distributions for the O(1D)+H2→OH+H reaction on the ground electronic state surface [J].
Hankel, M ;
Balint-Kurti, GG ;
Gray, SK .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (21) :9658-9667
[8]   Sinc wave packets: New form of wave packet for time-dependent quantum mechanical reactive scattering calculations [J].
Hankel, M ;
Balint-Kurti, G ;
Gray, SK .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2003, 92 (02) :205-211
[9]   Further analysis of solutions to the time-independent wave packet equations of quantum dynamics .2. Scattering as a continuous function of energy using finite, discrete approximate Hamiltonians [J].
Huang, YH ;
Iyengar, SS ;
Kouri, DJ ;
Hoffman, DK .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (03) :927-939
[10]   GENERAL, ENERGY-SEPARABLE FABER POLYNOMIAL REPRESENTATION OF OPERATOR-FUNCTIONS - THEORY AND APPLICATION IN QUANTUM SCATTERING [J].
HUANG, YH ;
KOURI, DJ ;
HOFFMAN, DK .
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (12) :10493-10506