engleski

State-to-state quantum three-dimensional rotational total cross sections from two-dimensional close-coupled equations

A method for calculating state-to-state rotational three-dimensional (3D) total cross sections from two-dimensional (2D) close-coupled equations is described. The idea is to replace the S-matrices in the 3D cross sections by those obtained from the 2D calculations. The correctness of the approximation is proved from the quantum 3D hard shape model. Classical trajectory calculations are performed for very high collision energy (0.2 eV) and compared with the proposed method showing satisfactory agreement. The accuracy of the method is checked on a few examples by comparing the results with the standard close-coupling calculations and classical trajectories. The method is a powerful tool for studying systems in which a large amount of energy is transferred between translation of atoms and rotations of molecules. The dynamics of hydroxyl radical reactions with ethane, fluoroethane, and chloroethane have been examined in terms of variational transition state theory augmented with multidimensional semi-classical tunneling corrections.

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