Reaction dynamics of a four atom system is investigated using a time-dependent Gauss-Hermite discrete variable representation (TDGH-DVR) method. The method is applied to the description of vibrational degrees of freedom in the calculation of initially state selected cross-sections for the reaction H-2 + CN --> HCN + H, while translational and rotational motions are treated classically.
Quantum dressed classical mechanics: application to chemical reactions
COLETTI, Cecilia;
2001-01-01
Abstract
Reaction dynamics of a four atom system is investigated using a time-dependent Gauss-Hermite discrete variable representation (TDGH-DVR) method. The method is applied to the description of vibrational degrees of freedom in the calculation of initially state selected cross-sections for the reaction H-2 + CN --> HCN + H, while translational and rotational motions are treated classically.File in questo prodotto:
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