Dynamics of the collisional electron transfer and femtosecond photodissociation of NaI on ab initio electronic energy curves

Todd J. Martinez, R. D. Levine*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

64 Scopus citations

Abstract

Ab initio dynamics on more than one electronic state is reported for the NaI system. This requires both a method for computing the electronic energy curves and their coupling and a matched method for propagating the equations of motion for the atoms. The long-range electron transfer (a 'harpoon' process) requires a particularly accurate electronic computation and many configurations are employed in a novel method which combines the advantages of the molecular orbital and valence bond approaches. The computation is performed 'on the fly' with the required electronic input being generated at each nuclear separation reached by the system.

Original languageEnglish
Pages (from-to)252-260
Number of pages9
JournalChemical Physics Letters
Volume259
Issue number3-4
DOIs
StatePublished - 6 Sep 1996

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