Photophysics of 2-hydroxypyridine: An ab initio study

Journal Article · Thu Mar 07 04:00:00 EST 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp950852z· OSTI ID:226759

Sobolewski, A L ^[1]; Adamowicz, L ^[2]

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1. Inst. of Physics, Warsaw (Poland)
2. 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

Related Subjects

40 CHEMISTRY
99 GENERAL AND MISCELLANEOUS
CALCULATION METHODS
DISSOCIATION
GROUND STATES
ISOMERIZATION
MOLECULAR MODELS
PHOTOCHEMICAL REACTIONS
POTENTIAL ENERGY
PYRIDINES