کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
502806 863724 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electric dipole transition moments and permanent dipole moments for spin–orbit configuration interaction wave functions
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Electric dipole transition moments and permanent dipole moments for spin–orbit configuration interaction wave functions
چکیده انگلیسی

A procedure for calculating electric dipole transition moments and permanent dipole moments from spin–orbit configuration interaction (SOCI) wave functions has been developed in the context of the COLUMBUS ab initio electronic structure programs. The SOCI procedure requires relativistic effective core potentials and their corresponding spin–orbit coupling operators to define the molecular Hamiltonian, electric dipole transition moment and permanent dipole moment matrices. The procedure can be used for any molecular system for which the COLUMBUS SOCI circuits are applicable. Example applications are reported for transition moments and dipole moments for a series of electronic states of LiBe and LiSr defined in diatomic relativistic ωω-coupling.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 183, Issue 3, March 2012, Pages 594–599
نویسندگان
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