Buscar
Mostrando ítems 1-10 de 1156
Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents
(John Wiley and Sons Inc., 2017)
An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
(John Wiley & Sons Inc, 2018-07)
This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of ...
A simple geometrical path towards hybrid orbitals
(Univ Fed Sao Carlos, Dept Engenharia Materials, 2014-11-01)
It is shown that the standard sp(n) hybrid orbitals are orthogonal orbitals that minimize the total quadratic spread. This is done in a concise way that may improve the understanding of hybrid orbitals. The fact that ...
A simple geometrical path towards hybrid orbitals
(Univ Fed Sao Carlos, Dept Engenharia Materials, 2015)
An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
(Wiley, 2013-05-05)
This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins ...
An orbital localization criterion based on the theory of "fuzzy" atoms
(John Wiley & Sons Inc, 2006-12)
This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of ...
Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
(Springer, 2015-02)
A series of small planar boron clusters has extensively been studied in the past using different theoretical approximations, and their chemical bonding has been rationalized in terms of aromaticity, antiaromaticity and ...
Periodic orbits of a Hamiltonian system related with the Friedmann–Robertson–Walker system in rotating coordinates
(2020-12-01)
We provide sufficient conditions on the four parameters of a Hamiltonian system, related with the Friedmann–Robertson–Walker Hamiltonian system in a rotating reference frame, which guarantee the existence of 12 continuous ...
The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in Localized Molecular Orbitals
(Wiley VCH Verlag, 2008-06)
Anomaly explained: The secondary isotope effect on the carbon–hydrogen indirect nuclear spin–spin coupling constant in methane, which is larger than the primary isotope effect, is explained in terms of contributions to the ...