کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416311 | 1506888 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio molecular dynamics simulation on H2O+C+ reaction
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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+.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 55-60
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 55-60
نویسندگان
Jun-ichi Yamamoto,