کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5375999 1504310 2008 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
On the calculation of high-spin states in the full configuration-interaction formalism
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
On the calculation of high-spin states in the full configuration-interaction formalism
چکیده انگلیسی
A modified electronic Hamiltonian that allows the calculations of high-spin eigenfunctions in the Sz=0 manifold, is presented. In this formalism the low-spin states are shifted in energy while all the states having a multiplicity larger than a given value are kept untouched. This formalism has been applied to a test calculations of the lowest quintet state of the helium dimer and of the quintet state of the tetrahedral Li4 cluster.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 348, Issues 1–3, 2 June 2008, Pages 83-88
نویسندگان
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