A theoretical study of electronic dynamics and deformation of Co2 in intense laser fields

Hirohiko Kono, Shiro Koseki, Masahiro Shiota, Yuichi Fujimura

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43 Citations (Scopus)


Deformations of CO2, CO2+, and CO22+ in intense laser fields (> 1014 W/cm2) are investigated by using potential energy surfaces of field-following adiabatic states at various instantaneous field strengths. The adiabatic states are obtained by ab initio molecular orbital calculations. To predict tunnel ionization of multi-electron molecules, we propose a new approach based on the idea that electron transfer induced by an intense laser field charges each atom in a molecule and that ionization proceeds via the most negatively (or least positively) charged atomic site. We conclude that bond stretching in CO22+ accompanied by large amplitude bending motion is responsible for the experimentally determined geometrical structure of Coulomb explosion species CO23+, namely, that the C-O bond length is stretched to about 1.6 Å and the mean amplitude of bending is relatively large (∼40°).

Original languageEnglish
Pages (from-to)5627-5636
Number of pages10
JournalJournal of Physical Chemistry A
Issue number23
Publication statusPublished - 2001 Jun 14

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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