ScholarBank@NUShttps://scholarbank.nus.edu.sgThe DSpace digital repository system captures, stores, indexes, preserves, and distributes digital research material.Wed, 15 Jul 2020 09:25:39 GMT2020-07-15T09:25:39Z5031Time-dependent wave packet study of the O + O2 (v = 0, j = 0) exchange reactionhttps://scholarbank.nus.edu.sg/handle/10635/95319Title: Time-dependent wave packet study of the O + O2 (v = 0, j = 0) exchange reaction
Authors: Yeh, K.-L.; Xie, D.; Zhang, D.H.; Lee, S.-Y.; Schinke, R.
Abstract: Time-dependent wave packet calculations were carried out to study the O + O2 (v = 0, j = 0) exchange reaction on the Siebert-Schinke-Bitterova potential energy surface. Because of the presence of a deep well supporting quasistable ozone complexes, it is found that one needs to propagate wave packets up to 20 ps of time to fully converge the pronounced resonance structures in the total reaction probabilities. We calculated the total reaction probability for total angular momentum J = 0 for collision energies up to 0.6 eV, and the integral cross section for collision energies up to 0.4 eV under the centrifugal-sudden approximation. To assess the accuracy of the CS approximation for the reaction, we calculated fully converged cross sections up to a collision energy of 0.04 eV. It is found that (a) both fully converged and centrifugal-sudden cross sections are full of a resonance structure, although not as pronounced as for the J = 0 reaction probability, and (b) the centrifugal-sudden approximation can only be used to accurately calculate the thermal rate constant for the reaction, but not the integral cross section.
Thu, 18 Sep 2003 00:00:00 GMThttps://scholarbank.nus.edu.sg/handle/10635/953192003-09-18T00:00:00ZState-to-state integral cross section for the H + H2O → H2 + OH abstraction reactionhttps://scholarbank.nus.edu.sg/handle/10635/94868Title: State-to-state integral cross section for the H + H2O → H2 + OH abstraction reaction
Authors: Zhang, D.H.; Xie, D.; Yang, M.; Lee, S.-Y.
Abstract: An overview is given on the first five dimensional (5D) state-to-state integral cross sections (ICS) for the H + H2O → H2(v1,j1)+OH(j2) reaction for the initial ground vibrational state. Since three of the four atoms are hydrogens, the system is an ideal candidate for pursuing both high quality ab initio calculation of a potential energy surface (PES) and accurate quantum reactive scattering calculations.
Tue, 31 Dec 2002 00:00:00 GMThttps://scholarbank.nus.edu.sg/handle/10635/948682002-12-31T00:00:00ZCross section for the H + H2O abstraction reaction: Experiment and theoryhttps://scholarbank.nus.edu.sg/handle/10635/104753Title: Cross section for the H + H2O abstraction reaction: Experiment and theory
Authors: Brouard, M.; Burak, I.; Marinakis, S.; Minayev, D.; O'Keeffe, P.; Vallance, C.; Aoiz, F.J.; Bañares, L.; Castillo, J.F.; Zhang, D.H.; Xie, D.; Yang, M.; Lee, S.-Y.; Collins, M.A.
Abstract: A state-of-the-art 5D quantum mechanical (QM) and quasiclassical trajectory (QCT) scattering calculations for the title reaction using the YZCL2 potential energy surface (PES) is presented. Calculated absolute cross sections and OH rotational distributions are compared with new experimental results obtained at a mean collision energy of 2.46 eV. Although the new theoretical and experimental data agree better than previous studies, there remains a factor of 2 discrepancy in the abstraction reaction cross section.
Fri, 07 Mar 2003 00:00:00 GMThttps://scholarbank.nus.edu.sg/handle/10635/1047532003-03-07T00:00:00Z