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| Title: | 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. |
Issue Date: | 7-Mar-2003 | Citation: | 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. (2003-03-07). Cross section for the H + H2O abstraction reaction: Experiment and theory. Physical Review Letters 90 (9) : 093201/1-093201/4. ScholarBank@NUS Repository. | 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. | Source Title: | Physical Review Letters | URI: | http://scholarbank.nus.edu.sg/handle/10635/104753 | ISSN: | 00319007 |
| Appears in Collections: | Staff Publications |
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