Exit-channel dynamics in barrierless unimolecular reactions: Criteria of vibrational adiabaticity
نویسندگان
چکیده
منابع مشابه
Exit-channel dynamics in barrierless unimolecular reactions: criteria of vibrational adiabaticity.
Conversion of translational into vibrational energy during the last step of a unimolecular reaction is brought about by the curvature of the reaction path. The corresponding coupling is analyzed by an angle-action reaction path Hamiltonian (RPH). The accuracy of the vibrational adiabatic approximation is found to be completely independent of the shape of the potential energy Vs. Vibrations are ...
متن کاملChemical Dynamics Studies of Unimolecular Reactions in Energetic Materials
3 RESEARCH 4 Training Scientists7
متن کاملDynamics of the reactions of muonium and deuterium atoms with vibrationally excited hydrogen molecules: tunneling and vibrational adiabaticity.
Quantum mechanical (QM) and quasiclassical trajectory (QCT) calculations have been carried out for the exchange reactions of D and Mu (Mu = muonium) with hydrogen molecules in their ground and first vibrational states. In all the cases considered, the QM rate coefficients, k(T), are in very good agreement with the available experimental results. In particular, QM calculations on the most accura...
متن کاملFemtosecond Dynamics of Unimolecular and Unrestricted Bimolecular Reactions
The results of two time-resolved experiments using femtosecond laser pulses are presented. In the first, molecular photoinduced detachment of I2 from methylene iodide is studied. The progress of the reaction is monitored by selective detection of fluorescence from the iodine product; molecular dynamics are probed by depletion of the fluorescent state. Pump-probe spectroscopy of the halogen moie...
متن کاملRevisiting falloff curves of thermal unimolecular reactions.
Master equations for thermal unimolecular reactions and the reverse thermal recombination reactions are solved for a series of model reaction systems and evaluated with respect to broadening factors. It is shown that weak collision center broadening factors F(cent) (wc) can approximately be related to the collision efficiencies β(c) through a relation F(cent) (wc) ≈ max {β(c) (0.14), 0.64(±0.03...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2005
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2006107