Mode-selective decay dynamics of the ortho-H2—OH complex: experiment and theory

Autor:	Paul J. Krause, Michael W. Todd, Martyn D. Wheeler, Marsha I. Lester, David C. Clary, David T. Anderson
Rok vydání:	1999
Předmět:	Infrared Chemistry Overtone Wave packet Biophysics Condensed Matter Physics Quality (physics) Ab initio quantum chemistry methods Potential energy surface Physics::Atomic and Molecular Clusters Physical and Theoretical Chemistry Atomic physics Molecular Biology Order of magnitude Excitation
Zdroj:	Molecular Physics. 97:151-158
ISSN:	1362-3028 0026-8976
Popis:	The predissociation dynamics of ortho-H2—OH in its ground electronic state are studied in time-resolved experiments and quantum mechanical calculations. The experiments use stimulated Raman and infrared overtone pumping to excite the νH2 = 1 or νOH = 2 vibrational states of the complex. The appearance of the OH X 2Π products is monitored as a function of time. Vibrational predissociation lifetimes and rotational product distributions are calculated in full dimensionality with a time-dependent wavepacket technique using a potential energy surface derived from high quality ab initio calculations. Both experiment and theory give predissociation lifetimes for νH2 = 1 that are an order of magnitude shorter than those for νOH = 2, and only a small number of OH rotational product states are found to be populated. The possibility of inducing chemical reaction via initial vibrational excitation of H2—OH is discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0a66aeebb5b2f7d4a59b0effde0a7f4d https://doi.org/10.1080/00268979909482817 Zobrazit plný text záznamu