TY - JOUR
T1 - A Fourier method solution for the time dependent Schrödinger equation
T2 - A study of the reaction H++H2, D++HD, and D++H2
AU - Kosloff, R.
AU - Kosloff, D.
PY - 1983
Y1 - 1983
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=36749121670&partnerID=8YFLogxK
U2 - 10.1063/1.445959
DO - 10.1063/1.445959
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AN - SCOPUS:36749121670
SN - 0021-9606
VL - 79
SP - 1823
EP - 1833
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 4
ER -