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

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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.
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