Identifying spectator bonds in modeling reactions: OH + CO → H + CO2
作者： Rosendo Valero , Geert-Jan Kroes
DOI: 10.1016/J.CPLETT.2005.09.121
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摘要: Abstract An adiabatic quantum dynamical model is introduced to solve a paradox with respect the role of CO vibration in OH + CO( v ) → H + CO 2 reaction. The previous agreement five-dimensional diabatic six-dimensional results for CO( = 0), which erroneously suggested that bond acts as spectator, due compensation effects. For = 1), reduced dimensionality approximates better full-dimensional results. Whether AB spectator reaction X cannot be decided on basis calculation AB( = 0) + X only.
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Dmitry M. Medvedev, Stephen K. Gray, Evelyn M. Goldfield, Matthew J. Lakin, Diego Troya, George C. Schatz, Quantum wave packet and quasiclassical trajectory studies of OH+CO: influence of the reactant channel well on thermal rate constants. Journal of Chemical Physics. ,vol. 120, pp. 1231- 1238 ,(2004) , 10.1063/1.1632901
Drew A McCormack, Geert-Jan Kroes, Full-dimensional quantal initial state-selected reaction probabilities (J=0) for the reaction OH(v=0,j=0)+CO(v=0,j=0)→CO2+H Chemical Physics Letters. ,vol. 352, pp. 281- 287 ,(2002) , 10.1016/S0009-2614(01)01458-0
L. X. Zhan, S. L. Zhang, D. H. Zhang, Wei Zhu, John Z. H. Zhang, Y. C. Zhang, Y. B. Zhang, Quantum dynamics study of H2+CN → HCN+H reaction in full dimensions Journal of Chemical Physics. ,vol. 108, pp. 3509- 3516 ,(1998) , 10.1063/1.475777
Norbert F. Scherer, Lutfur R. Khundkar, Richard B. Bernstein, Ahmed H. Zewail, Real‐time picosecond clocking of the collision complex in a bimolecular reaction: The birth of OH from H+CO2 The Journal of Chemical Physics. ,vol. 87, pp. 1451- 1453 ,(1987) , 10.1063/1.453280
C. Clay Marston, Gabriel G. Balint‐Kurti, The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions Journal of Chemical Physics. ,vol. 91, pp. 3571- 3576 ,(1989) , 10.1063/1.456888
Rosendo Valero, Drew A. McCormack, Geert-Jan Kroes, New results for the OH (ν=0,j=0)+CO (ν=0,j=0)→H+CO2 reaction: Five- and full-dimensional quantum dynamical study on several potential energy surfaces Journal of Chemical Physics. ,vol. 120, pp. 4263- 4272 ,(2004) , 10.1063/1.1644101
Daniel Neuhauser, Fully quantal initial‐state‐selected reaction probabilities (J=0) for a four‐atom system: H2(v=0, 1, j=0)+OH(v=0,1, j=0)→H+H2O Journal of Chemical Physics. ,vol. 100, pp. 9272- 9275 ,(1994) , 10.1063/1.466681
M. Brouard, I. Burak, S. Marinakis, D. Minayev, P. O’Keeffe, C. Vallance, F. J. Aoiz, L. Bañares, J. F. Castillo, D. H. Zhang, D. Xie, M. Yang, S.-Y. Lee, M. A. Collins, Cross section for the H + H2O abstraction reaction: experiment and theory Physical Review Letters. ,vol. 90, pp. 093201- ,(2003) , 10.1103/PHYSREVLETT.90.093201
D. C. Clary, Quantum theory of chemical reaction dynamics Science. ,vol. 279, pp. 1879- 1882 ,(1998) , 10.1126/SCIENCE.279.5358.1879
Rosendo Valero, Geert-Jan Kroes, Role of CO vibration in the complex-forming OH+CO{yields}H+CO{sub 2} reaction Physical Review A. ,vol. 70, pp. 040701- ,(2004) , 10.1103/PHYSREVA.70.040701