Analytical energy surfaces for the collinear H+H2 and Li+H2 exchange reactions
โ Scribed by Alfred B. Anderson
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 255 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
LiH + H exchange reaction energy surfaces to good accuracy along the reaction paths.
Here a simple analytical function for the energy surfaces of collinear
๐ SIMILAR VOLUMES
The H + HCI potential surfaces for both reaction LhJnnel.S are calculated by a modlied dlatormcs-m-molecules method mcludmg three-center molecular Integrals Usmg the same adjustable parameters as for the FH2 system, we obtam barner heights of 5.2 kcal/mole (abstractlon) and J 4.2 kcal/moIe (exchange
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
Ck~sical trajectory cakuk~tions for the collinea\_r H+H2 exchange reaction weie performed QSiIIg the same poten-. ## I&J merg surface pretiou+ly adopted for exact quantum mechanical calculationr Reactions of bath sound state amjv-ibrationdy excited aate reagent were wwidered, over a relative kine
scattering matrix elements for the collinear reaction H + H2 ( u) -'Ha ( v') + H are computed using a new time-dependent method based on the Msller operator formulation of scattering theory. Reaction dynamics are determined by the LSTH potential energy surface where attention is focused on two asymp