التفاصيل البيبلوغرافية
| العنوان: |
Multiple configuration quantum/classical treatments of reaction dynamics. |
| المؤلفون: |
Wang, Lichang, Lichang Wang, Meurer, William J., McCoy, Anne B. |
| المصدر: |
Journal of Chemical Physics; 12/15/2000, Vol. 113 Issue 23, 1 Diagram, 1 Chart, 24 Graphs |
| مصطلحات موضوعية: |
MOLECULAR dynamics, QUANTUM chemistry, CHEMICAL reactions |
| مستخلص: |
The accuracy of quantum/classical approaches for studies of reaction dynamics is investigated through simulations of the collinear and J=0 dynamics of the O([sup 3]P)+HCl reaction on two potential surfaces. The results of classical and two types of quantum/classical treatments of this reaction are compared to the results of quantum wave packet simulations. It is found that the accuracy of the single configuration quantum/classical treatment is sensitive to features of the potential surface. Most of this sensitivity is removed when a second configuration is introduced. For collision energies below 0.8 eV, the multiple configuration quantum/classical treatment provides reaction probabilities and product state distributions that are in good agreement with the results of the corresponding quantum simulation. The agreement deteriorates at higher collision energies, but here the agreement between the quantum and classical results is quite good. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
