INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
artículos
Título:
Accounting for the dependence of P(E',E) on the maximum impact parameter in classical trajectory calculations: Application to the H2O-H2O collisional relaxation
Autor/es:
BUSTOS MARUN, R. B.; CORONADO, EDUARDO A; JUAN CARLOS FERRERO
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
American Institute of Physics
Referencias:
Año: 2007 vol. 127 p. 15430 - 15430
ISSN:
0021-9606
Resumen:
In 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 (TC´s). 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 criterion to choose the value of bmax. ©2007 American Institute of Physics