Theoretical Chemistry Accounts

, Volume 120, Issue 1–3, pp 191–198 | Cite as

An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e

  • Megumi Kayanuma
  • Tetsuya TaketsuguEmail author
  • Keisaku Ishii
Regular Article


An ab initio molecular dynamics simulations have been carried out for the dissociative recombination reaction of the deuterium-substituted hydronium cation, HD2O+  +  e , at the state-averaged multiconfigurational self-consistent field level. In the present simulations, five electronic states of HD2O were included explicitly, and nonadiabatic transitions among adiabatic electronic states were taken into account by the Tully’s fewest switches algorithm. It is shown that the dominant products, OD  +  D  +  H, were generated in 63% of trajectories, while the products, OH +  2D, were generated in only 11% of trajectories, indicating that the release of a light fragment H is favored over the release of a heavy fragment D. This result is in conformity with the observation that there is a larger amount of deuterium substituted species than the non-substituted species in the interstellar space.


Surface hopping Molecular dynamics Interstellar molecule Dissociative recombination Nonadiabatic coupling 


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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  • Megumi Kayanuma
    • 1
  • Tetsuya Taketsugu
    • 2
    Email author
  • Keisaku Ishii
    • 3
  1. 1.Department of ChemistryOchanomizu UniversityTokyoJapan
  2. 2.Division of Chemistry, Graduate School of ScienceHokkaido UniversitySapporoJapan
  3. 3.Department of Chemical System Engineering, Graduate School of EngineeringUniversity of TokyoTokyoJapan

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