Theoretical study of the stereo-dynamics of the reaction H + CH→H2 + C(1D)
Creators
- 1. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science (China)
Description
The vector correlations between products and reagents for the reactions H + C (1D) H→H2+C (1D) at different collision energy have been studied by using the quasi-classical trajectories (QCT) on an ab initio potential energy surface of 1A' symmetry. Four polarization-dependent generalized differential cross-sections (PDDCSs) have been calculated in center-of-mass (CM) frame. The distribution P (Or) of the angle between k and j', the distribution P (φr) of dihedral angle denoting k-k'-j' correlation in the form of polar plots are calculated as well. The effect of deep well in potential surface and differ collision energies on the alignment and the orientation of product molecule H2 rotational angular momentum vectors j' is revealed. (authors)
Additional details
Publishing Information
- Journal Title
- Journal of Atomic and Molecular Physics
- Journal Volume
- 29
- Journal Issue
- 2
- Journal Page Range
- p. 241-246
- ISSN
- 1000-0364
INIS
- Country of Publication
- China
- Country of Input or Organization
- China
- INIS RN
- 46127316
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ALIGNMENT; ANGULAR MOMENTUM; CARBON COMPOUNDS; CENTER-OF-MASS SYSTEM; CORRELATIONS; DIFFERENTIAL CROSS SECTIONS; DISTRIBUTION; ELECTRON-MOLECULE COLLISIONS; HYDROGEN; MOLECULES; ORIENTATION; POLARIZATION; POTENTIAL ENERGY; RADICALS; SURFACES; SYMMETRY; TRAJECTORIES; VECTORS
- Descriptors DEC
- COLLISIONS; CROSS SECTIONS; ELECTRON COLLISIONS; ELEMENTS; ENERGY; MOLECULE COLLISIONS; NONMETALS; TENSORS
Optional Information
- Notes
- 4 figs., 32 refs.