We introduce a general procedure to construct a set of one-electron functions in chemical bonding theory, which remain physically sound both for correlated and noncorrelated electronic structure descriptions. These functions, which we call natural adaptive orbitals, decompose the n-center bonding indices used in real space theories of the chemical bond into one-electron contributions. For the n = 1 case, they coincide with the domain natural orbitals used in domain-averaged Fermi hole analyses. We examine their interpretation in the two-center case, and show how they behave and evolve in simple cases. Orbital pictures obtained through this technique converge onto the chemist's molecular orbital toolbox if electron correlation may be ignored, and provide new insight if it may not.
A review of existing industrial processing and results of alternative processing investigations for separating solid mixtures and specifically recycling plastic waste by density separation is presented. Media density separation is shown to be fundamental for separation and/or pre-concentration in the recycling of plastics. The current use of static media processes limits the capacity and size of material that can be treated commercially. Investigations have shown that the hydroscopic properties of plastics can be reduced to improve such separations. This indicates that an alternative processing method is required to increase the commercial recovery of recyclable plastics. Cylindroconical and cylindrical cyclone-type media separators, such as those used for processing coal, are reviewed and suggested as a potential substitute. Both have superior production capacities and are able to process a larger range in particle sizes treated. A summary of results of investigations with cyclone media devices for recycling plastics is presented.
Connecting the accurate Quantum Mechanics to the chemical view is the first of foremost purposes of interpretative methods in general, and topological analysis in particular. In this field of methods, the Maximum Probability Domains (MPD) analysis, is conceptually appealing but has not been extensively applied yet. In this study we provide the general vision coming out from MPD on the two main family of bonds: polar-covalent and ionic bonds. An interesting picture arises concerning the MPD solution associated to covalent bonds, displaying a prolate shape that extends preferentially in the orthogonal direction to the bond axis, and not along it. The polarity of the bond only affects marginally the domain shape, though further probability analysis seems to allow quantifying it. Concerning the ionic bond, a resonating picture emerges, which is compatible, and refines, the usual electrostatic vision of two oppositely-charged atoms in interaction.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.