Photophysics of 2-hydroxypyridine: An ab initio study
- Inst. of Physics, Warsaw (Poland)
- Univ. of Lund (Switzerland)
The potential energy (PE) surfaces of the electronic ground and the lowest excited states relevant to photophysics of interconversion of the 2-hydroxypyridine/2(1H)-pyridone system are characterized by ab initio calculations. The energy calculations at the optimized geometries are performed with the aid of the second-order perturbation theory, employing the complete-active-space self-consistent-field (CASSCF) wave function as the reference (CASPT2). Results confirm the earlier hypothesis based on the CASSCF calculations that the photoinduced dissociation-association (PIDA) mechanism is probably responsible for excited-state tautomerization observed in this system. Absorption of the second photon in the excited electronic state is suggested to provide the `driving` force for the PIDA mechanism. 55 refs., 11 figs., 2 tabs.
- DOE Contract Number:
- FG03-93ER61605
- OSTI ID:
- 226759
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 10 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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