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

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11564/110666
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