Chemical Reaction Computations Using the Quantum-Potential Method

作者: T. M. Rocha Filho , J. J. Soares Neto

DOI: 10.1023/A:1003688429166

关键词:

摘要: We apply the quantum potential approach in mechanics to computereaction times H-H2 collinear collision. The latter is obtained fromthe wave function of system that by numerically integrating thetime-dependent Schra;audinger equation using split-operator scheme. Theequations motion for trajectory are integration afourth-order Runge-Kutta scheme and possible applications other situations arediscussed.

参考文章(8)
M. D. Feit, J. A. Fleck, Solution of the Schrödinger equation by a spectral method II: Vibrational energy levels of triatomic molecules The Journal of Chemical Physics. ,vol. 78, pp. 301- 308 ,(1983) , 10.1063/1.444501
R. Landauer, Th. Martin, Barrier interaction time in tunneling Reviews of Modern Physics. ,vol. 66, pp. 217- 228 ,(1994) , 10.1103/REVMODPHYS.66.217
Donald G. Truhlar, Charles J. Horowitz, Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2 The Journal of Chemical Physics. ,vol. 68, pp. 2466- 2476 ,(1978) , 10.1063/1.436019
M.D Feit, J.A Fleck, A Steiger, Solution of the Schrödinger equation by a spectral method Journal of Computational Physics. ,vol. 47, pp. 412- 433 ,(1982) , 10.1016/0021-9991(82)90091-2
Ronnie Kosloff, Time-dependent quantum-mechanical methods for molecular dynamics The Journal of Physical Chemistry. ,vol. 92, pp. 2087- 2100 ,(1988) , 10.1021/J100319A003
P. Siegbahn, B. Liu, An accurate three‐dimensional potential energy surface for H3 The Journal of Chemical Physics. ,vol. 68, pp. 2457- 2465 ,(1978) , 10.1063/1.436018