Multipole Moments in the Effective Fragment Potential Method
نویسندگان
چکیده
منابع مشابه
Charge transfer interaction in the effective fragment potential method.
An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transfer interaction. This formula is based on second order intermolecular perturbation theory and utilizes canonical molecular orbitals and Fock matrices obtained with preparative self-consistent field calculations. It predicts charge transfer energies ...
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The accurate representation of nitrogen-containing heterocycles is essential for modeling biological systems. In this study, the general effective fragment potential (EFP2) method is used to model dimers of benzene and pyridine, complexes for which high-level theoretical data -including large basis spin-component-scaled second-order perturbation theory (SCS-MP2), symmetry-adapted perturbation t...
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The effective fragment potential (EFP) approach, which can be described as a nonempirical polarizable force field, affords an accurate first-principles treatment of noncovalent interactions in extended systems. EFP can also describe the effect of the environment on the electronic properties (e.g., electronic excitation energies and ionization and electron-attachment energies) of a subsystem via...
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This paper contains discussion of the problem of motion of extended e.g. non point test bodies in multidimensional space. Extended bodies are described in terms of so called multipole moments. Using approximated form of equations of motion for extended bodies deviation from geodesic motion is derived. Results are applied to special form of space-time. PACS number(s): 04.25.-g, 04.50.+h, 11.25.Mj
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2017
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.7b00682