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Mostrando ítems 1-10 de 211
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
(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 ...
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 ...
Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane
(American Institute of Physics, 2014-10-15)
We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the 1J(C-H) coupling constant of CH4 using a decomposition into contributions from localized molecular orbitals and compare ...
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 ...
Erratum: Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals
(Royal Society Of Chemistry, 2010-12)
The numerical values given for the reduced coupling constants, KX–H (in 1018 J 1 T2 ), and for the changes in the reduced coupling constants, DKX–H (in 1018 J 1 T2 ), in Tables 2 to 7 and Figures 1 to 4 have to be multiplied ...
Molecular orbital calculations of hydrogen bonding in ammonia - Formic acid system in the presence of electric fields
(2004)
The effects of electric fields on hydrogen bonding in ammonia-formic acid system, are examined with STO-3G and 6-31 G(d) wavefunctions. This system was used in a previous work to model hydrogen bonding in crystalline amino ...
Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals
(Royal Society Of Chemistry, 2009-03)
We recently showed, by analyzing contributions from localized molecular orbitals, that the anomalous deuterium isotope effect in the one-bond indirect nuclear spin–spin coupling constant of methane, also called the unexpected ...
Molecular Orbital Calculations of Hydrogen Bonding in Ammonia - Formic Acid System in the Presence of Electric Fields
(Sociedad Chilena de Química, 2004)
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 ...