Intramolecular energy flow and nonadiabaticity in vibrationally mediated chemistry: Wave packet studies of Cl+H2O

Joanna R. Fair; Doug Schaefer; Ronnie Kosloff; David J. Nesbitt

doi:10.1063/1.1429651

Intramolecular energy flow and nonadiabaticity in vibrationally mediated chemistry: Wave packet studies of Cl+H₂O

Joanna R. Fair, Doug Schaefer, Ronnie Kosloff, David J. Nesbitt

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Abstract

The role of intramolecular vibrational redistribution (IVR) in vibrationally mediated chemistry was explored using a simple model system representing the reaction of Cl with water isotopes. For the vibrational eigenfunctions, the near-resonance of the H₂O symmetric and antisymmetric stretch allowed these states to couple strongly as the Cl atom approaches. These couplings transform the symmetric and antisymmetric stretches of H₂O into local-mode excitations. Time-dependent wave packets propagated from each of these two states.

Original language	English
Pages (from-to)	1406-1416
Number of pages	11
Journal	Journal of Chemical Physics
Volume	116
Issue number	4
DOIs	https://doi.org/10.1063/1.1429651
State	Published - 22 Jan 2002
Externally published	Yes

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Intramolecular energy flow and nonadiabaticity in vibrationally mediated chemistry: Wave packet studies of Cl+H₂O

Abstract

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