Abstract
A new approach to calculating quantum functional sensitivity maps of transition probabilities is described in this paper. This approach is based on the log-derivative version of the Kohn variational principle and is applied here to the collinear H+H2 hydrogen exchange reaction. The sensitivity maps provide detailed quantitative information about how variations in the potential energy surface affect the state-to-state transition probabilities. The key issues investigated are (i) the evolution of sensitivity structure in the 0.30-1.50 eV range of total energy; (ii) the comparison of sensitivity structure on the Porter-Karplus, the Liu-Siegbahn-Truhlar-Horowitz, and the double-many-body-expansion potential energy surfaces; and (iii) the range of linearity for first order sensitivity predictions.
Original language | English (US) |
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Pages (from-to) | 6226-6239 |
Number of pages | 14 |
Journal | The Journal of chemical physics |
Volume | 97 |
Issue number | 9 |
DOIs | |
State | Published - 1992 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry