Exact quantum mechanical results for callincar Hr + Hi -21 + HeH+reac:ive collisions arc prescnled Ior rhe (total) energy range of 0.93 CV to I .4 eV. The Hz initial vibrational states include u = 0 through u = 5. The diaromicsin-molecules semi-empirical surface of Kuntz is used in the compurntions.
The D+H2 reaction: Comparison of experiment with quantum-mechanical and quasiclassical calculations
โ Scribed by Dahv A.V. Kliner; Klaus-Dieter Rinnen; Richard N. Zare
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 423 KB
- Volume
- 166
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
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. We find essentially perfect agreement between experiment and the QM calculations, while the QCT kzsults are-too hot rotationally.
๐ SIMILAR VOLUMES
We present three-dlmenslonal quantllm mezhamcal calculations of the product state distnbuuons rn the H + D, + HD + D reacloo The two-potential formahsm of the dutorted-wave Born approxunation 1s used with the dIstorted potential taken to be the potential between the atom and the molecule when they a
The recently reported Random Incremental Pulse Search (RIPS) technique has been used to probe the conformational energy surface of cyclononane. The stochastic method permits searching of the potential energy surface for all minimum-energy conformations. The search located all previously reported str
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.
The state-to-state cross sections for D t Hz(u= 1, j= 1 )+HD(u'= I, j' =O-13) +H are calculated at the (very high) total energy 1.8 eV both by quasiclassical trajectories and by a well-converged quantum dynamical variational calculation on the most accurate available potential energy surface. Result