کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417457 1506931 2008 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Symmetry decomposition of quantum chemical bond orders
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Symmetry decomposition of quantum chemical bond orders
چکیده انگلیسی
Two schemes based on atomic orbital symmetry for the decomposition of Mayer, BAB, and Wiberg, WAB, bond order indices into the σ-, π-, and δ-components (AOSB-A) or into the “in-plane” and “out-of-plane”-components (AOSB-P) are proposed. The AOSB-A approach is based on the sorting of the A and B atoms atomic orbitals according to their symmetry relative to the line of A-B bonding, the AOSB-P scheme uses AO sorting relative to the plane of molecule or fragment. The AOSB technique was applied to a wide range of species including organic molecules, inorganic molecules of main group elements, transition metal complexes and complexes with multiple metal-metal bond.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 870, Issues 1–3, 15 December 2008, Pages 1-9
نویسندگان
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