Photophysics of 2-hydroxypyridine: An ab Initio study

Andrzej L. Sobolewski, Ludwik Adamowicz

Research output: Contribution to journalArticle

51 Scopus citations

Abstract

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 (Chem. Phys. Lett. 1993, 211, 293) 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.

Original languageEnglish (US)
Pages (from-to)3933-3941
Number of pages9
JournalJournal of physical chemistry
Volume100
Issue number10
DOIs
StatePublished - Mar 7 1996

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Photophysics of 2-hydroxypyridine: An ab Initio study'. Together they form a unique fingerprint.

  • Cite this