Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10316
Title: Three-Dimensional Time-Dependent Wavepacket Calculation of the Transition State Resonances for MuH2 and MuD2: Resonance Energies and Widths
Authors: Yu, H. G. 
Varandas, A. J. C. 
Issue Date: 29-Aug-1996
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry. 100:35 (1996) 14598-14601
Abstract: The transition state resonances of Mu + H2 and Mu + D2 collisions are investigated on the accurate DMBE potential energy surface for H3 using a three-dimensional (3D) time-dependent quantum-mechanical method for total angular momentum J = 0. The discrete variable representation−finite basis representation (DVR−FBR) transform method is used to describe the dynamics in the bending coordinate, while the two stretching coordinates are treated by a sine fast Fourier transform (FFT) technique. The time propagation of the wavepacket is carried out using the Feit−Fleck split operator algorithm. For both systems, the progressions of the resonance states in 3D are the same as in 2D. Compared with the 2D results, their lifetimes tend to be shorter.
URI: http://hdl.handle.net/10316/10316
DOI: 10.1021/jp9610372
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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