Quantum-classical calculation of cross sections and rate constants for the H2+CN→HCN+H reaction

Quantum-classical calculation of cross sections and rate constants for the H2+CN→HCN+H reaction

Initially state-selected cross sections and thermal rate constants for the reaction CN+H2→HCN+H have been calculated using a mixed quantum-classical method: the vibrations of the two reagents are treated quantum mechanically by means of an exact solution of the time-dependent Schrödinger equation, w...

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Veröffentlicht in:The Journal of chemical physics 2000-12, Vol.113 (24), p.11101-11108
Hauptverfasser: Coletti, Cecilia, Billing, Gert D.
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Billing, Gert D.
description Initially state-selected cross sections and thermal rate constants for the reaction CN+H2→HCN+H have been calculated using a mixed quantum-classical method: the vibrations of the two reagents are treated quantum mechanically by means of an exact solution of the time-dependent Schrödinger equation, while translational and rotational motions are treated classically. Coupling between quantum and classical degrees of freedom is realized within an effective Hamiltonian approach.
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title Quantum-classical calculation of cross sections and rate constants for the H2+CN→HCN+H reaction
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