The OH radical-H2 O molecular interaction potential

Shiyu Du, Joseph S. Francisco, Gregory K. Schenter, Tzvetelin D. Iordanov, Bruce C. Garrett, Michel Dupuis, Jun Li

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

The OH radical is one of the most important oxidants in the atmosphere due to its high reactivity. The study of hydrogen-bonded complexes of OH with the water molecules is a topic of significant current interest. In this work, we present the development of a new analytical functional form for the interaction potential between the rigid OH radical and H2 O molecules. To do this we fit a selected functional form to a set of high level ab initio data. Since there is a low-lying excited state for the H2 OOH complex, the impact of the excited state on the chemical behavior of the OH radical can be very important. We perform a potential energy surface scan using the CCSD(T)/aug-cc-pVTZ level of electronic structure theory for both excited and ground states. To model the physics of the unpaired electron in the OH radical, we develop a tensor polarizability generalization of the Thole-type all-atom polarizable rigid potential for the OH radical, which effectively describes the interaction of OH with H2 O for both ground and excited states. The stationary points of (H2 O)n OH clusters were identified as a benchmark of the potential.

Original languageEnglish
Article number224318
JournalJournal of Chemical Physics
Volume124
Issue number22
DOIs
Publication statusPublished - Jun 14 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Du, S., Francisco, J. S., Schenter, G. K., Iordanov, T. D., Garrett, B. C., Dupuis, M., & Li, J. (2006). The OH radical-H2 O molecular interaction potential. Journal of Chemical Physics, 124(22), [224318]. https://doi.org/10.1063/1.2200701