๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

The D+H2 reaction: Comparison of experiment with quantum-mechanical and quasiclassical calculations

โœ 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

No coin nor oath required. For personal study only.

โœฆ 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.


๐Ÿ“œ SIMILAR VOLUMES


Collinear quantum mechanical calculation
โœ Donald J. Kouri; Michael Baer ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 255 KB

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.

Quantum mechanical determination of prod
โœ M.S. Bowers; B.H. Choi; R.T. Poe; K.T. Tang ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 549 KB

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

Molecular mechanics conformational analy
โœ David M. Ferguson; William A. Glauser; Douglas J. Raber ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 658 KB

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

Modified collision theory activation par
โœ Hiroshi Furue; Philip D. Pacey ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 258 KB

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.

Quantum-mechanical dynamics and quasicla
โœ Normand C. Blais; Meishan Zhao; Donald G. Truhlar; David W. Schwenke; Donald J. ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 709 KB

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