Quantum reactive scattering calculations of Franck—Condon factors for the photodetachment of H2F− and D2F− and comparisons with experiment
✍ Scribed by John Z.H. Zhang; William H. Miller; Alexandra Weaver; Daniel Neumark
- Book ID
- 107735029
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 520 KB
- Volume
- 182
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
We have measured the HD( o' = 1, J' ) rotational distribution from the D+Hz reaction at a center-of-mass collision energy of about 1.05 eV. The experimental data are compared to distributions derived from two quantum-mechanical (QM) calculations and from a quasiclassical trajectory (QCT) calculation
Activation parameters, a temperature-independent factor, an effective barrier height and a characteristic tunneling temperature, have been deduced from ab titio quantum chemical calculations and have been estimated from experiment. For the most recent calculations, agreement is satisfactory.