کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5381891 1504927 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals
چکیده انگلیسی

- Simplification of fourfold-way diabatization procedure.
- Improved algorithm for diabatic states for simulating photochemical dynamics.
- Complete active space SCF diabatic MOs for excited states with inclusion of dynamical correlation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 573, 6 June 2013, Pages 84-89
نویسندگان
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