Receited 12 h&r& 1979 Evidence for ;1. quantum resonance in the three-dimemk~~sl F + Hz (v = OJ F 0) -FH(rf = 2, aUf ) I H reaction is presented-R&t&e to the collinear reztion, this resominCe is much broader and is shifted by al.xmt 0.1 eV to higher enerses. This re~onti~ce has not befz pm&ted in pr
An investigation of the origin of structure in the three-dimensional F + H2 reaction
β Scribed by Howard R. Mayne
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 430 KB
- Volume
- 95
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Using a simple 1D + 3D transformation. in which non-collinear motion is treated kinematically. it is shown bow tbr quantum collincx renction probsbilities for F + Hz(u = 0) --) HF(u') + H lead to sideways scattering for U' = 2. but not for u' = 3. Non-collinear motion is treated kinematically. The results are in qualitative agreement with quantum calculations.
π SIMILAR VOLUMES
Quasi-classical dynamic threshold energies have been determined for two important reactive transitions in the F + H2 &action by performins estensive three-dimensional trajectory calculations for the corresponding reverse reactions. It is 'found that the energetic and dlynamic thresholds for the reac
Using a large. balanced one-electron basis set. fully optimized reaclion space (FOFG) calculations LO optimize the orbitals and to estimate the inkrnal correlalion energy. multi-reference configuration interaclion calculations including all single and double excitations out of the FORS rere.rence sp