A multiproperty analysis of the OH + H2(D2,HD) potential energy surface |
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| Affiliation: | 1. Departamento de Quı́mica Fı́sica, Universidad del Paı́s Vasco, 01006 Vitoria, Spain;2. Dipartimento di Chimica, Università di Perugia, Via Elce di Sotto, 06123 Perugia, Italy;1. Institut für Kernphysik, Goethe Universität, Max-von-Laue-Str. 1, 60438 Frankfurt, Germany;2. Theoretical Chemistry Group, Heidelberg University, 69117 Heidelberg, Germany;3. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA;4. Department of Physics, Auburn University, AL 36849, USA;5. J. R. Macdonald Laboratory, Department of Physics, Kansas State University, Manhattan, KS 66506, USA;6. Department of Physics, Reno University, NV 89557, USA;7. Faculty of Mathematics and Physics, Charles University in Prague, V Holešovičkách 2, 180 00 Prague, Czech Republic;1. Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Apartado Postal 55-534, 09340 México, D.F., Mexico;2. Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Apartado Postal 70-543, 04510 México, D.F., Mexico;1. Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322, USA;2. Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, China;3. Department of Physics, Hubei University, Wuhan 430062, China;4. A & M Consolidated High School, College Station, Tx 77840, USA |
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| Abstract: | Dynamical and kinetic properties of the OH + H2(D2,HD) reaction have been investigated in detail by carrying out extended quasiclassical trajectory calculations on the most recently proposed potential energy surface. Computed values of the reactive properties of H2, D2 and HD colliding with OH are compared with measured data and with results obtained on other potential energy surfaces. In most cases the new surface provides excellent estimates of the measured quantities. To better evaluate the accuracy of the proposed surface and the implications of some assumptions made when performing the calculations, the comparison has been extended to available quantum results. |
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