A rapid method for analyzing the chemical bond from energy densities calculations at the bond critical point
نویسندگان
چکیده
منابع مشابه
The Representation of the Chemical Bond in Quantum Chemical Calculations
The mathematical representation of chemical bonds in molecules is discussed. The molecule is viewed as a system of weakly interacting chemical bonds. The intrabond problems and the averaged electrostatic interbond interactions are handled at the . zeroth order, while the small interbond delocalization and dispersion effects are taken into account on the basis of the perturbation theory. A speci...
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Bond critical point and local energy density properties together with net atomic charges were calculated for theoretical electron density distributions, rho(r), generated for a variety of Fe and Cu metal-sulfide materials with high- and low-spin Fe atoms in octahedral coordination and high-spin Fe atoms in tetrahedral coordination. The electron density, rho(rc), the Laplacian, triangle down2rho...
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Theories of the chemical bond aim to explain the structures and stabilities of molecules, and different theories aim for different levels of explanation. The most important theories are those that give simple explanations for the structures and stabilities of the most stable molecules ; broadly speaking, those that we find in bottles on the shelf of a laboratory. However, as experimental chemis...
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Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H2O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could be determined in a Compton experiment. We use ab initio simulations to investigate the hydrogen bond in H2O structures by calculating the Compton profile and rel...
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ژورنال
عنوان ژورنال: Computational and Theoretical Chemistry
سال: 2020
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2020.112784