Partitioning of the nonfixed excess energy and the reverse critical energy in CH{sub 2}OH{sup +}{r_arrow}CHO{sup +}+H{sub 2}: A classical trajectory study
- Department of Chemistry and Center for Molecular Catalysis, Seoul National University, Seoul 151-742 (Korea)
- Department of Chemistry, Science Campus, Sung Kyun Kwan University, Seoul 110-745 (Korea)
Dynamics of the four-centered elimination reaction CH{sub 2}OH{sup +}{r_arrow}CHO{sup +}+H{sub 2} has been investigated over the internal energy range 4.6{endash}5.9 eV using the classical trajectory method. A realistic semiempirical potential reported previously [J. Chem. Phys. (in press, 1996)] has been used for the calculation. It has been found that the disposal of the nonfixed excess energy at the transition state and of the reverse critical energy can be considered independently as manifest in the sum rule analysis. The former is determined statistically while the latter dynamically. Based on the above idea, a method to determine the kinetic energy release distribution originating only from the reverse critical energy has been developed. {copyright} {ital 1996 American Institute of Physics.}
- OSTI ID:
- 459948
- Journal Information:
- Journal of Chemical Physics, Vol. 104, Issue 14; Other Information: PBD: Apr 1996
- Country of Publication:
- United States
- Language:
- English
Similar Records
Competition between proton transfer and elimination in the reactions of strong bases with fluoroethanes in the gas phase. Influence of base strength on reactivity. [NH/sub 2//sup -/, OH/sup -/, CH/sub 3/O/sup -/, CH/sub 3/CH/sub 2/O/sup -/, (CH/sub 3/)/sub 2/ CHO/sup -/, (CH/sub 3/)/sub 3/ CO/sup -/, F/sup -/, and CN/sup -/]
Influence of the collision energy on the O({sup 1}D) + RH {r{underscore}arrow} OH(X{sup 2}II) + R (RH = CH{sub 4}, C{sub 2}H{sub 6}, C{sub 3}H{sub 8}) reaction dynamics: A laser-induced fluorescence and quasiclassical trajectory study