Producción CyT
Quantum dynamics of the Walden inversion reaction Cl(-) + CH3Cl => ClCH3 + Cl(-)
Artículo
Fecha:
1997Editorial y Lugar de Edición:
AMER INST PHYSICSRevista:
JOURNAL OF CHEMICAL PHYSICS, vol. 106 (pp. 575-583) AMER INST PHYSICSResumen *
Quantum scattering calculations on the SN2 reaction Cl21CH3Cl!ClCH31Cl2 are reported. The rotating bond approximation ~RBA! has been adapted so that three degrees of freedom including the C?Cl stretching vibration and the CH3 umbrella mode are treated explicitly. The calculations have been done with minor modifications of a potential due to Vande Linde and Hase. It is found that initial excitation of the C?Cl vibration has a large effect on the reaction probabilities, while excitation of the CH3 umbrella vibration is less significant. The reaction is dominated by scattering resonances with lifetimes ranging from 0.1 to 10 ps. It is found that the length of the C?Cl bond at the transition state of the reaction has a particularly pronounced effect on the reaction probabilities. The magnitude of the quantum reaction probabilities compares quite well with those calculated using the quasiclassical trajectory method. Información suministrada por el agente en SIGEVAPalabras Clave
Quasi-classical trajectoriesWalden inversionQuantum reaction dynamics