Main Group Effective Nuclear Charges for Spin-Orbit Calculations
نویسندگان
چکیده
منابع مشابه
One-electron spin-orbit contribution by effective nuclear charges
Effective nuclear charges of the main group elements from the second up to the fifth row have been developed for the one-electron part of the spin-orbit (SO) coupling Hamiltonian. These parameters, suitable to be used for SO calculations of large molecular systems, provide a useful and remarkably good approximation to the full SO Hamiltonian. We have derived atomic effective nuclear charges by ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry
سال: 1995
ISSN: 0022-3654,1541-5740
DOI: 10.1021/j100034a013