Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416311 | Journal of Molecular Structure: THEOCHEM | 2010 | 6 Pages |
Abstract
The production mechanism for interstellar ion HOC+ and its isomer HCO+ from the ion-molecule reaction H2O+C+ was studied using ab initio molecular dynamics. Classical trajectories were calculated by the direct dynamics simulation technique introduced by Takayanagi and Taketsugu (2006) [17] at the B3LYP/6-311++G(d,p) level of theory. The accuracy of the B3LYP-level potential-energy surface was checked by comparison with more accurate CCSD-level calculations. More than 200 trajectories were integrated, and it was confirmed that the reaction H2O+C+ mostly produces HOC+, even though the energy level of HCO+ is lower than that of HOC+.
Keywords
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Physical and Theoretical Chemistry
Authors
Jun-ichi Yamamoto,