کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416637 | 1506903 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Isotopic effect on stereodynamics of the reactions of HÂ +Â HeH+/HÂ +Â HeD+/HÂ +Â HeT+
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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 vector correlations in the H + HeH+/H + HeD+/H + HeT+ reactions have been investigated by the means of quasi-classical trajectory calculations on a new potential energy surface [C.N. Ramachandran, D. De Fazio, S. Cavalli, F. Tarantelli, V. Aquilanti, Chem. Phys. Lett. 469 (2009) 26-30] constructed by the means of full configuration interaction. The distributions of P(θr), P(Ïr) and the PDDCSs of (2Ï/Ï)(dÏ00/dwt), (2Ï/Ï)(dÏ20/dwt), (2Ï/Ï)(dÏ22+/dwt) have been calculated based on the surface. The remarkable isotopic effect is revealed and we explored at length the reasons which consist in the different mass factors and different effective potential energy wells in the three reactions. Furthermore, we compare some of the results mentioned above with the corresponding ones studied on a notable surface [P. Palmieri, C. Puzzarini, V. Aquilanti, G. Capecchi, S. Cavalli, D. De Fazio, A. Aguilar, X. Gimenez, J.M. Lucas, Mol. Phys. 98 (2000) 1835] and find primary agreements, which validates the usefulness of the new potential energy surface for dynamical calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 93-97
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 93-97
نویسندگان
Jingjuan Liang, Xinguo Liu, Wenwu Xu, Hao Kong, Qinggang Zhang,