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
Collinear quantum mechanical calculations for the reaction: He + H2+ → HeH+ + H
✍ Scribed by John T. Adams
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 367 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
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 zpprotiiatian in that I severe oscillatory bzhsvior is exhibited in the ener_g dependent of the rextion gxobEbilities.
📜 SIMILAR VOLUMES
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.
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
An improved version of the S-matrix Kohn variational method has been applied to calculating 3D quantum reaction probabilities of the ion-molecular reaction He+ HT (u) AHeH+ + H. The calculation is carried out for total angular momentum J= 0 and employs the DIM potential surface of Kuntz. Our results