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An improved two-parameter omega technique (itpot) for molecular orbital calculatlons
(Universidad Nacional de Colombia, 1983)
Bond lengths are calculated for tweive aromatic hydrocarbons by way of the ITPOT and a modified Coulson's equatlon. Comparlsons are made with respect to other theoretlcal results as well as with avallable experimental data. ...
Breit corrections to individual atomic and molecular orbital energies
(American Institute of Physics, 2018-01)
Several issues concerning Breit correction to electron-electron interaction in many-electron systems, which are important in precise atomic and molecular calculations, are presented. At first, perturbative versus self-consistent ...
Apmo: un programa computacional para el estudio de efectos cuánticos nucleares mediante la teoría del orbital molecular electrónico y no electrónico.
(Universidad Nacional de Colombia, 2008)
Con el fin de estudiar teóricamente fenómenos en donde los núcleos atómicos presentan comportamiento cuántico, hemos desarrollado el paquete computacional APMO (Any-Particle Molecular Orbital). Este implementa el método ...
Bridge effect of the C=N bond and long distance electronic effects of electron-donor (D) substituents on N-(4-D-benzylidene)-4-nitroanilines and N-(4-nitrobenzylidene)-4-D-aniline
(2002)
By means of 13C-NMR spectroscopy and ab initio molecular orbital theory calculations we have analyzed the bridge effect of the C=N bond and the long distance electronic effect of the electron-donor substituents (D: -NO2, ...
Desarrollo e implementación de un método libre de base para el estudio de efectos cuánticos nucleares (Nu-APMO: Numerical Any Particle Molecular Orbital)
(2017-10-31)
En este trabajo se propone el método del orbital nuclear molecular para cualquier tipo de partícula libre de base a nivel de teoría Hartree-Fock (APMO-GBHF). Este método esta basado en la metodología basada en grids propuesta ...
SPIN-ORBIT EFFECTS ON HEAVY-METAL OCTAHEDRAL CLUSTERS
(ELSEVIER SCIENCE BV, 1993)
The relativistic electronic structure of octahedral Mo6, W6, Ag6 and Au6 clusters has been investigated using the self-consistent field Dirac scattered wave (SCF-DSW) method. It is shown that spin-orbit interaction breaks ...
Measuring Quantum Capacitance in Energetically Addressable Molecular Layers
(Amer Chemical Soc, 2014-02-04)
The Fermi level or electrochemical signature of a molecular film containing accessible orbital states is ultimately governed by two measurable series energetic components, an energy loss term related to the charging of ...