کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1680112 | 1010374 | 2013 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Towards an ab initio description of the charge transfer between a proton and a lithium fluoride surface: A quantum chemistry approach
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سطوح، پوششها و فیلمها
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چکیده انگلیسی
We study the non-adiabatic charge transfer dynamics during the collision of a slow proton with a lithium fluoride surface employing a quantum-chemistry based dynamics approach. The surface is modeled by an Li5F1 + H+ cluster embedded in a large matrix of point charges. Going beyond the adiabatic (or Born–Oppenheimer) approximation, we apply multi-reference configuration-interaction methods that allow for the calculation of ground and excited states of the embedded cluster as well as of the non-adiabatic couplings between them. This information serves as input for the determination of the neutralization probability of a proton scattered off a LiF surface using Tully’s semi-classical surface hopping algorithm.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 317, Part A, 15 December 2013, Pages 18–22
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 317, Part A, 15 December 2013, Pages 18–22
نویسندگان
P. Tiwald, S. Gräfe, J. Burgdörfer, L. Wirtz,