Ab initio molecular dynamics simulation on H2O + C+ reaction

作者：Yamamoto Jun ichi^*

来源：Journal of Molecular Structure (Theochem), 2010, 957(1-3): 55-60.

DOI：10.1016/j.theochem.2010.07.008

• Density functional theory
• Direct dynamics
• Interstellar molecules
• Ion-molecule reaction
• Ab initio molecular dynamics simulation

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+.

• 出版日期2010-10-15