Abstract
The study of any electronically nonadiabetic system larger than three atoms and two electronic states was conducted. The study involved combining classical mechanics and quantum mechanics. Calculations employing full multiple spawning method (FMS-M) or minimal FMS for electronically nondiabatic quantum dynamics using three model potential energy matrices with different strengths and ranges for the diabetic coupling were presented. Three general methods: the trajectory surface hopping(TSH), semiclassical Ehrenfest method and continous surface switching methods were used. It was found that FMS-M method is most approximate of the FMS family of methods and has an important advantage over TSH.
Original language | English (US) |
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Pages (from-to) | 1172-1186 |
Number of pages | 15 |
Journal | Journal of Chemical Physics |
Volume | 115 |
Issue number | 3 |
DOIs | |
State | Published - Jul 15 2001 |