Quantum trajectory method calculation of collinear collisions in the hydrogen exchange reaction H + ClH′ → HCl + H′
In: Theoretical and Experimental Chemistry, Jg. 45 (2009-05-01), S. 168-171
Online
unknown
Zugriff:
The quantum trajectory method was used to study the collinear reaction H + ClH′ → HCl + H′. The potential energy surface was calculated on the QCISD(T)/6-311++G(3df,3pd) level. The reaction probabilities are in good accord with the results obtained by solving the Schroedinger equation using the finite difference method.
Titel: |
Quantum trajectory method calculation of collinear collisions in the hydrogen exchange reaction H + ClH′ → HCl + H′
|
---|---|
Autor/in / Beteiligte Person: | Babyuk, Dmytro ; Nechiporuk, V. V. |
Link: | |
Zeitschrift: | Theoretical and Experimental Chemistry, Jg. 45 (2009-05-01), S. 168-171 |
Veröffentlichung: | Springer Science and Business Media LLC, 2009 |
Medientyp: | unknown |
ISSN: | 1573-935X (print) ; 0040-5760 (print) |
DOI: | 10.1007/s11237-009-9079-4 |
Schlagwort: |
|
Sonstiges: |
|