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Ab initio potential surfaces for ozone dissociation in its ground and various electronically excited states

✍ Scribed by A. Banichevich; S.D. Peyerimhoff; F. Grein


Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
510 KB
Volume
173
Category
Article
ISSN
0009-2614

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✍ Jeffrey A. Joens πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 184 KB

The suggestion by Banichevich, Peyerimhoff, and Grien (Chem. Phys. 178 ( 1993) 155) that two weak absorption bands of ozone previously assigned as belonging to the Huggins system might be members of the Chappuis system is shown to be contrary to available evidence. The original assignment of these b

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New ab initio potential energy surfaces (PESs) of the ground and B (IB2) states of ozone have been calculated with the CASSCF-SECI/DZP method to describe the three-dimensional photodissociation process. The dissociation energy of the ground state and the vertical barrier height of the B PES are obta