کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5496900 1399873 2016 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Some implications of the Hartree product treatment of the quantum nuclei in the ab initio nuclear-electronic orbital methodology
ترجمه فارسی عنوان
برخی از پیامدهای درمان محصول هارتلی از هسته های کوانتومی در متدولوژی اولیه مدار الکتریکی هسته ای
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک و نجوم (عمومی)
چکیده انگلیسی
In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born-Oppenheimer Nuclear-electronic orbital (NEO) methodology are considered. It is demonstrated that this wavefunction may imply a pseudo-adiabatic separation of the nuclei and electrons and each nucleus is conceived as a quantum oscillator while a non-Coulombic effective Hamiltonian is deduced for electrons. Using the variational principle this Hamiltonian is employed to derive a modified set of single-component Hartree-Fock equations which are equivalent to the multi-component version derived previously within the context of the NEO and, easy to be implemented computationally.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 380, Issue 47, 9 December 2016, Pages 3983-3987
نویسندگان
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