## 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
โฆ LIBER โฆ
A configuration interaction study of some potential energy surfaces important to photodissociation in NCNO
โ Scribed by Vijaya Marudarajan; Gerald A. Segal
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 383 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
Ab initio configuration interaction calculations have been carried out for the electronic potential energy surfaces of the fast six singlet states of NCNO. These onedimensional surfaces model the photodissociation of NCNO into CN and NO. The computed surfaces provide insight into the electronic states involved in the photodissociation of NCNO.
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