Quantum study of electronically non-adiabatic collinear reactions. I. Hyperspherical description of the electronuclear dynamics |
| |
| Affiliation: | 1. National Defense Medical Center, Taipei, Taiwan;2. Division of Gastroenterology, Department of Internal Medicine, Tri-Service General Hospital, National Defense Medical Center, Taipei, Taiwan;3. Taiwan Association for the Study of Small Intestinal Diseases, Taoyuan, Taiwan;1. Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois;2. Department of Natural and Applied Sciences, Evangel University, Springfield, Missouri;3. Department of Physics and Astronomy, University of Delaware, Newark, Delaware;4. Department of Chemistry, University of Wisconsin, Madison, Wisconsin |
| |
| Abstract: | The hyperspherical close-coupling formalism is applied to the study of triatomic collinear chemical reactions involving electronically non-adiabatic transitions. We propose the use of hyperspherical coordinates in the complex zone and of locally adapted Jacobi coordinates in the fragmentation zones. Matching procedures, allowing the switch from one representation to the other, are described. The possibility of long-range electrovibrational couplings is considered. Possible simplifications in the practical implementation of the formalism are examined. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
