Enhanced angular overlap model for nonmetallicf-electron systems
نویسندگان
چکیده
منابع مشابه
channel estimation for mimo-ofdm systems
تخمین دقیق مشخصات کانال در سیستم های مخابراتی یک امر مهم محسوب می گردد. این امر به ویژه در کانال های بیسیم با خاصیت فرکانس گزینی و زمان گزینی شدید، چالش بزرگی است. مقالات متعدد پر از روش های مبتکرانه ای برای طراحی و آنالیز الگوریتم های تخمین کانال است که بیشتر آنها از روش های خاصی استفاده می کنند که یا دارای عملکرد خوب با پیچیدگی محاسباتی بالا هستند و یا با عملکرد نه چندان خوب پیچیدگی پایینی...
The angular overlap model extended for two-open-shell f and d electrons.
We discuss the applicability of the Angular Overlap Model (AOM) to evaluate the electronic structure of lanthanide compounds, which are currently the subject of incredible interest in the field of luminescent materials. The functioning of phosphors is well established by the f-d transitions, which requires the investigation of both the ground 4f(n) and excited 4f(n-1)5d(1) electron configuratio...
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An extensible polarizable force field for transition metal ion was developed based on AMOEBA and the angular overlap model (AOM) with consistent treatment of electrostatics for all atoms. Parameters were obtained by fitting molecular mechanics (MM) energies to various ab initio gas-phase calculations. The results of parameterization were presented for copper (II) ion ligated to water and model ...
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Non-empirical SCF molecular-orbital calculations of the d-orbital energies in the complexes [MnF,-,CI,]*( i = 1-6) and distorted [MnFGlk(k = 2 or 4) have been made within a valence-electron approximation. These energies have been shown to be accurately modelled by a one-electron angular-overlap Hamiltonian. The angular-overlap parameters for CI and F have a relationship which is similar to that...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2005
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.72.045139