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

58 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

Fingerprint

Molecular interactions
molecular interactions
Excited states
Ground state
excitation
Potential energy surfaces
Molecules
Oxidants
ground state
Electronic structure
Tensors
Hydrogen
Physics
molecules
Atoms
reactivity
potential energy
Electrons
Water
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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

The OH radical-H2 O molecular interaction potential. / Du, Shiyu; Francisco, Joseph S.; Schenter, Gregory K.; Iordanov, Tzvetelin D.; Garrett, Bruce C.; Dupuis, Michel; Li, Jun.

In: Journal of Chemical Physics, Vol. 124, No. 22, 224318, 14.06.2006.

Research output: Contribution to journalArticle

Du, S, Francisco, JS, Schenter, GK, Iordanov, TD, Garrett, BC, Dupuis, M & Li, J 2006, 'The OH radical-H2 O molecular interaction potential', Journal of Chemical Physics, vol. 124, no. 22, 224318. https://doi.org/10.1063/1.2200701
Du S, Francisco JS, Schenter GK, Iordanov TD, Garrett BC, Dupuis M et al. The OH radical-H2 O molecular interaction potential. Journal of Chemical Physics. 2006 Jun 14;124(22). 224318. https://doi.org/10.1063/1.2200701
Du, Shiyu ; Francisco, Joseph S. ; Schenter, Gregory K. ; Iordanov, Tzvetelin D. ; Garrett, Bruce C. ; Dupuis, Michel ; Li, Jun. / The OH radical-H2 O molecular interaction potential. In: Journal of Chemical Physics. 2006 ; Vol. 124, No. 22.
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