Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces
β Scribed by Barbatti, M.; Paier, J.; Lischka, H.
- Book ID
- 121372190
- Publisher
- American Institute of Physics
- Year
- 2004
- Tongue
- English
- Weight
- 744 KB
- Volume
- 121
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
## Multiconfiiuration SCF and multircferenoe Cl calculations have been performed for the Hz0 molecule in a double-zeta basis for four symmetric geometries, for comparison with fult CI results Unlike single-reference results. the energy errors are almost independent of geometry. allowing unbxased t
A configuration interaction (Cl) treatment of the r(z,n\*), V, state of ethylene was carried out in two s'ages. First, on& r and n+ orbit& IKE considered in the Cl 2nd the treatment was found to giw acceptable results for the description of the 3(rr,~\*) state but not for the '(~,a\*) state. In the
The vertical spectrum for the low-lying excited states of the Lid cluster in its optimal rhombic geometry has been determined by a large-scale direct CI procedure. The energy of the lowest triplet state has also been computed by allowing for full nuclear relaxation. The optimum geometry is found to