Quantum molecular dynamics by a perturbation-corrected time-dependent self-consitent-field method

R. B. Gerber*, R. Alimi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

A new method is presented for calculating the quantum dynamics of processes in polyatomic systems. The approach uses the time-dependent self-consistent-field (TDSCF) approximation, which treats each mode as moving in a time-dependent mean field. The new method corrects the TDSCF by a perturbation-theoretic algorithm. The method is tested agains numerically exact calculations for vibrationally inelastic He + H2 collisions, and for reactive H + H2 scattering. Very good agreement was found with the exact results. Major improvement was obtained over (uncorrected) TDSCF. The method is computationally efficient, practically applicable to systems of many degrees of freedom.

Original languageEnglish
Pages (from-to)69-75
Number of pages7
JournalChemical Physics Letters
Volume184
Issue number1-3
DOIs
StatePublished - 20 Sep 1991

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