The photoabsorption spectrum of Na⋯FH van der Waals molecule: Comparison of theory and experiment for a harpooning reaction studied by transition state spectroscopy
| Autor: | Maria S. Topaler, John Polanyi, Xiao Yan Chang, Piotr Piecuch, Donald G. Truhlar |
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| Rok vydání: | 1998 |
| Předmět: | |
| Zdroj: | The Journal of Chemical Physics. 108:5378-5390 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.475970 |
| Popis: | The photodissociation of Na⋯FH van der Waals molecules in the 1.5–2.3 eV energy region is a very interesting system for transition state spectroscopy, because the potential energy surfaces for electronically excited states funnel the system down to the ground electronic state in a critical region where detailed features of the potential energy surfaces may be important in determining the branching probability between the harpooning reaction to form NaF or the dissociative E→V energy transfer process to form vibrationally excited HF. We used an analytic representation, reported earlier, of the potential surfaces for the two lowest A′ electronic states of NaFH as well as separable fits for two higher excited potential surfaces to simulate the experimental photodepletion spectrum of the Na⋯FH van der Waals molecule. Franck–Condon analysis was performed for the X 2A′→A 2A′, X 2A′→B 2A″, and X 2A′→B′ 2A′ transitions to predissociative states of the exciplex by making a separable approximation in Jacobi co... |
| Databáze: | OpenAIRE |
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