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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
(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 ...
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 ...
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(John Wiley and Sons Inc., 2017)
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach
(2020-08-01)
The energy eigenvalues for confined H2+ molecule are computed by using the variational method. The approach proposed here uses a trial molecular function for the ground state composed of a linear combination of atomic ...
Theory of molecular orbital energy shifting induced by electrostatic external effects
(1990)
The Self Consistent Reaction Field (SCRF) theory of electrostatic medium effects representation is used as the basis to derive the molecular orbital energy shifting induced by electrostatic external effects, coming from ...
Agregados moleculares de pre-nucleación en la atmósfera
(2020)
Los mecanismos de formación de partículas atmosféricas desde la fase gaseosa todavía no han sido descriptos de forma satisfactoria. Dado el tamaño mínimo que los distingue y la consecuente inaccesibilidad experimental, los ...