Abstract
The photodissociation of bromoiodomethane has been investigated by spin-orbit ab initio calculations. The experimentally observed A- and B-bands and the corresponding photoproducts were assigned by multistate second-order multiconfigurationol perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction potential energy curves, vertical excitation energies, and oscillator strengths of low-lying excited states. The present conclusions with respect to the dissociation process in the B-band are different compared with those of previous studies. The reaction between the iso-CH2,Br-I and iso-CH2I-Br species has also been studied. Finally, a set of stable excited states was identified for both isomers. These species might be of importance in the recombination process that follows the photodissociotion in a solvent.
| Original language | English |
|---|---|
| Pages (from-to) | 955-963 |
| Journal | ChemPhysChem |
| Volume | 7 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 2006 |
Bibliographical note
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Chemical Physics (S) (011001060)
Subject classification (UKÄ)
- Theoretical Chemistry
- Atom and Molecular Physics and Optics
Free keywords
- states
- transition
- photochemistry
- isomers
- ab initio calculations
- absorption