An ink& equation ieection path techtique hzs been used to calculate, within. the collkc~ app;oximaSon, rcnc:Ion piOb2bilitieSfOi the reStion He + Hz\* HC& r H over the ener\_g rans 0.95 G E Q 1.19 eV. Tkis rextion diffsis from those that have been studied previously v~ithin the coPib.ezr zpprotiiati
Collinear quantum mechanical calculations of the He + H+2 proton transfer reactions
โ Scribed by Donald J. Kouri; Michael Baer
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 255 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
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.
Excep\Tor a short range orcncrgics, [he calculated reaction probabilities for Hi (u = 0) are laker than those of excited Hz.
๐ SIMILAR VOLUMES
A quantum-mechanical study has been carried out for a collinear rearrangement reaction He+ Hz -+HeH + +H both on a diatomics-in-molecules semi-empirical surface and on a fitted ab initio surface. The calculation for the fitted ab initio surface has been carried out with a tine mesh in a broad range
A fully converged close coupling study is performed of the collinear (I?+ Hz) system on the lowest potential energy surkce. The surface is derived by the DiMZO (diatomic in molecules-zero overlap) method. Transition probabilities for the reactions: I$ + Hz iv'= 0; 1) + H:! (v') + H+; Y' '= 0,. . .,
State-selected reaction probabilities for the collinear reaction He+H~-(v)~HeH++H have been computed for v = 0-4 over a wide range of energies (to the dissociation limit), using the time-dependent wavepacket approach via time-energy mapping of the reactive flux. The results reproduce quantitatively