A Fourier method solution for the time dependent Schrödinger equation: A study of the reaction H++H2, D++HD, and D++H2

R. Kosloff, D. Kosloff

Research output: Contribution to journalArticlepeer-review

Abstract

A new quantum mechanical time dependent integrator was used in the study of wave packet dynamics on potentials which include a deep well. The purpose of the study was to find the conditions, if any, for complex formation. The integrator, which is stable, conserves energy and norm and was used on the H++H2 system whose classical trajectory had been previously worked out. Almost no complex formation is found for the H ++H2 system and its isotopic analogs. For high translational energies there was a good correspondence with the classical trajectory results, while for low translational energies where the classical trajectories become complex, the quantum calculations still show nonstatistical behavior. For even lower energies, a quantum effect took place leading to zero reactivity.

Original languageEnglish
Pages (from-to)1823-1833
Number of pages11
JournalThe Journal of Chemical Physics
Volume79
Issue number4
DOIs
StatePublished - 1983

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