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On spin-forbidden processes in the ultra-violet photodissociation of ozone
- Source :
-
Chemical Physics Letters . Jan2004, Vol. 384 Issue 1-3, p45. 7p. - Publication Year :
- 2004
-
Abstract
- We have calculated one-dimensional potential cuts of twenty-five singlet/triplet <f>A′/A″</f> states of ozone. The calculations are performed at the multi-reference configuration interaction level of electronic structure theory with the aug-cc-pVTZ set of atomic basis functions. It is found that many triplet potentials cross the <f>31A′(1B2)</f> potential, on which the fragmentation after excitation in the Huggins–Hartley band system primarily proceeds. These crossings allow the population of the three spin-forbidden product channels <f>O(3P)+O2(a1Δg)</f>, <f>O(3P)+O2(b1Σg+)</f> and <f>O(1D)+O2(X3Σg−)</f>. Possible consequences of singlet–triplet crossings for the Wulf band are also briefly discussed. [Copyright &y& Elsevier]
- Subjects :
- *OZONE
*ELECTRONIC structure
*RADIAL basis functions
*PHOTODISSOCIATION
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 384
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 11884446
- Full Text :
- https://doi.org/10.1016/j.cplett.2003.11.095