کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5377087 1389379 2006 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Does really Born-Oppenheimer approximation break down in charge transfer processes? An exactly solvable model
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Does really Born-Oppenheimer approximation break down in charge transfer processes? An exactly solvable model
چکیده انگلیسی
Effects of deviation from the Born-Oppenheimer approximation (BOA) on the non-adiabatic transition probability for the transfer of a quantum particle in condensed media are studied within an exactly solvable model. The particle and the medium are modeled by a set of harmonic oscillators. The dynamic interaction of the particle with a single local mode is treated explicitly without the use of BOA. Two particular situations (symmetric and non-symmetric systems) are considered. It is shown that the difference between the exact solution and the true BOA is negligibly small at realistic parameters of the model. However, the exact results differ considerably from those of the crude Condon approximation (CCA) which is usually considered in the literature as a reference point for BOA (Marcus-Hush-Dogonadze formula). It is shown that the exact rate constant can be smaller (symmetric system) or larger (non-symmetric one) than that obtained in CCA. The non-Condon effects are also studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 324, Issue 1, 9 May 2006, Pages 148-159
نویسندگان
, ,