Building Transition Probabilities for any condition using cumulative energy transfer functions in water water collisions

RAUL A. BUSTOS MARÚN; EDUARDO A. CORONADO; JUAN C. FERRERO

JOURNAL OF CHEMICAL PHYSICS

American Institute of Physics

Año: 2007 vol. 126 p. 1243051 - 1243058

0021-9606

The energy transfer process between highly vibrationally excited H 2 O in thermal equilibrium with  a gas bath of H 2 O at different internal energies and temperatures has been studied by classical trajectory calculations.  The results were analysed using cumulative energy transfer functions Q(DE)of the amount of energy transferred, obtained by direct count of the number of trajectories that transfer an amount of energy equal to or greater than a certain value DE. Scaling Q(DE) in terms of the mean down and up energies transferred for each group of trajectories results in a unique distribution. This fact and the use of detailed balance constrains  were used to propose a methodology that make it possible to build the whole P(E´,E) for any condition by knowing  (DE) and a series of parameters that depend only on the system under study.