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EXTENDED HÜCKEL ORBITAL FORCES
(Sociedad Chilena de Química, 2003)
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 ...
Molecular Orbital Calculations of Hydrogen Bonding in Ammonia - Formic Acid System in the Presence of Electric Fields
(Sociedad Chilena de Química, 2004)
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 ...
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 ...
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 ...
A semiempirical quantum mechanical approach towards understanding of cyclopropenone reactivity
(Elsevier Science BvAmsterdamHolanda, 1996)
Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
(John Wiley & Sons Ltd, 2014-09)
The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin–spin coupling constants between atoms either involved or close to the ...
Phase separation in a spin-orbit-coupled Bose-Einstein condensate
(2014-10-20)
We study a spin-orbit (SO)-coupled hyperfine spin-1 Bose-Einstein condensate (BEC) in a quasi-one-dimensional trap. For an SO-coupled BEC in a one-dimensional box, we show that in the absence of the Rabi term, any nonzero ...
A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
(Sociedad Chilena de Química, 2003)