Author(s):
Yu, H. G. 
; Varandas, A. J. C.
Date: 1996
Persistent ID: http://hdl.handle.net/10316/10316
Origin: Estudo Geral - Universidade de Coimbra
Document details
Three-Dimensional Time-Dependent Wavepacket Calculation of the Transition State...
Description
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. http://dx.doi.org/10.1021/jp9610372
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. http://dx.doi.org/10.1021/jp9610372
Document Type
Article
Language English
Language English
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