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
State-to-State Quantum Mechanical Calculations of Rate Coefficients for the D + + H 2 → HD + H + Reaction at Low Temperature
✍ Scribed by Honvault, P.; Scribano, Y.
- Book ID
- 120240262
- Publisher
- American Chemical Society
- Year
- 2013
- Tongue
- English
- Weight
- 998 KB
- Volume
- 117
- Category
- Article
- ISSN
- 1089-5639
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&I lbis paper are presented quantum mechanical I-initial and I-average cross sections and rate constants for the reactions: D + Hz(Ui = 0. 1) -HD(ur = 0. 1) + H. The calculations were done employing the iufiuile order sudden approximation It was found that the I-average total cross sections overlap
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