M-Learning: Spatial Atomic Orbital for Stem

Atomic Orbital Basis Sets for Molecular Interactions

In preparation for computational work with molecular orbitals written as linear combinaions of atomic orbitals, for first and second row atoms, we have developed a general procedure to parametrize linear combinations of Gaussian orbitals. We used a Gaussian transform, and a Gauss-Legendre quadrature, to express hydrogenic orbitals (with the correct long-range dependence for collisions) as contr...

Bonding in Organic Molecules. Atomic-orbital Models

I n previous chapters, we have shown how you can use ball-and-stick models to predict the general arrangements in space of organic molecules. The sticks correspond to chemical bonds, which we represent in structural formulas as lines, or in Lewis struc'tures as pairs of dots denoting shared pairs of electrons. Remembering that electrons and nuclei are charged particles, and that it is electrica...

Ultrafast charge transfer and atomic orbital polarization.

The role of orbital polarization for ultrafast charge transfer between an atomic adsorbate and a substrate is explored. Core hole clock spectroscopy with linearly polarized x-ray radiation allows to selectively excite adsorbate resonance states with defined spatial orientation relative to the substrate surface. For c(4 x 2)S/Ru(0001) the charge transfer times between the sulfur 2s(-1)3p*+1 anti...

Atomic Spatial Processes

The emergence of compact GPS systems and the establishment of open data initiatives has resulted in widespread availability of spatial data for many urban centres. These data can be leveraged to develop data-driven intelligent resource allocation systems for urban issues such as policing, sanitation, and transportation. We employ techniques from Bayesian non-parametric statistics to develop a p...

Atomic Energy Models for Machine Learning: Atomic Restricted Boltzmann Machines