Quasiclassical trajectory calculations on the photodissociation of CF{sub 2}CHCl at 193 nm: Product energy distributions for the HF and HCl eliminations

Journal Article · Tue Mar 08 00:00:00 EST 2005 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.1859276· OSTI ID:20662325

Martinez-Nunez, Emilio; Vazquez, Saulo ^[1]

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1. Departamento de Quimica Fisica, Universidade de Santiago de Compostela, 15782 Santiago de Compostela (Spain)

Quasiclassical trajectory calculations were carried out to determine product energy distributions for the HCl and HF eliminations that take place in the photodissociation of 2-chloro-1,1-difluoroethylene at 193 nm. The trajectories were initiated at the transition states of the HCl and HF elimination channels under microcanonical, quasiclassical conditions, and were propagated with the energies and gradients taken directly from density functional theory calculations. Good agreement with experiment is found, except for the translational energy distribution of the HF elimination channel and the average vibrational energy of the HCl fragment. Possible sources of disagreement are discussed.

• OSTI ID: 20662325
• Journal Information: Journal of Chemical Physics, Vol. 122, Issue 10; Other Information: DOI: 10.1063/1.1859276; (c) 2005 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
CHLORINATED ALIPHATIC HYDROCARBONS
DENSITY FUNCTIONAL METHOD
DISSOCIATION
ENERGY SPECTRA
HYDROCHLORIC ACID
HYDROFLUORIC ACID
IODINATED ALIPHATIC HYDROCARBONS
PHOTOCHEMISTRY
PHOTON-MOLECULE COLLISIONS
REACTION KINETICS
ROTATIONAL STATES
VIBRATIONAL STATES