Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 19, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3660222
Keywords
chemical exchanges; Coriolis force; excited states; hydrogen compounds; molecule-molecule reactions; oxygen compounds; potential energy surfaces; reaction rate constants; rotational-vibrational states
Funding
- Department of Science and Technology, New Delhi, India (DST) [SR/FT/CS006/2008]
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A systematic study of the reagent ro-vibrational excitations in H-2 + OH reaction is presented on three different potential energy surfaces using the multiconfiguration time-dependent Hartree method. An exact form of the kinetic energy operator including Coriolis coupling has been used. Coupled channel results on WDSE surface for vibrational excitation of H-2 produce very large cross sections in accordance with the previous approximate results. The rate constant obtained for H-2(v = 1) at 300 K on the YZCL2 surface shows an excellent agreement with the most recent experimental result. Quantum dynamical results for ro-vibrational excitation of reagents obtained on the WSLFH surface show similar behavior to previous quasiclassical trajectory studies. The integral cross sections obtained for excited reagent rotations exhibit contrasting trends on the three surfaces. The effects are explained considering the different orientations of the transition state structure and the individual surface characteristics. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3660222]
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