open access

https://hdl.handle.net/2115/34137

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

英語

nonadiabatic coupling

2008-05

Springer

Theoretical Chemistry Accounts

120(1-3)

191-198

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 non-adiabatic 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.

学術雑誌論文

Accepted Manuscript

The original publication is available at www.springerlink.com.

1432-881X

1432-2234