Variation of the resonance width of HOCl(6{nu}{sub OH}) with total angular momentum: Comparison between {ital ab initio} theory and experiment

Journal Article · Sat May 01 04:00:00 EDT 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478953· OSTI ID:338667

Skokov, S; Bowman, J M ^[1]

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1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)

Complex L{sup 2} calculations of the variation of (very narrow) resonance widths of the 6{nu}{sub OH} state of HOCl with total angular momentum are reported, using a recently developed, accurate {ital ab initio} potential energy surface [S. Skokov, J. M. Bowman, and K. A. Peterson, J. Chem. Phys. {bold 109}, 2662 (1998)]. The calculations are carried out within the adiabatic rotation approximation for the overall rotation and a truncation/recoupling method for the vibrational states. Comparisons with recent double-resonance experiments of the Rizzo and Sinha groups are made. The variation of resonance width with {ital J} for {ital K}=0 is shown to be due to rotation-induced coupling of the 6{nu}{sub OH} state with a dense set of states with large excitation in the dissociative coordinate. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 338667
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 20 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
DISSOCIATION
ENERGY LEVELS
HYDROGEN COMPOUNDS
HYPOCHLOROUS ACID
LEVEL WIDTHS
VIBRATIONAL STATES
WAVE FUNCTIONS