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

EDUARDO A. CORONADO

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: Melville; Año: 2007 vol. 126 p. 1243051 - 1243051

0021-9606

n this work we report a novel methodology that is able to predict how energy transfer transition probability density functions [𝑃(𝐸′,𝐸)] change with the maximum impact parameter (𝑏max) used in trajectory calculations (TCs). The method assumes that 𝑃(𝐸′,𝐸) can be described by a sum of exponential functions and that all the trajectories with an initial impact parameter beyond a certain critical value will contribute only to the elastic peak [𝑃(𝐸′,𝐸) for 𝐸′=𝐸]. This approach is applied to H2O?H2O collisions at different initial vibrational energies of the excited molecules and temperatures of bath gas. The results show that it is possible to reproduce with high accuracy the whole 𝑃(𝐸′,𝐸) obtained from a given 𝑏max, using the results of TC?s performed at another 𝑏max. The new methodology also leads us to propose a new criteri