bonds (chemical)molecular clustersnoncrystalline state structurepotential energy functions/ nonbonding interactionsemi-empirical potentialcovalently bonded materialsbond formationmolecular clusterbulk amorphous formsA new format for describing the interactions among atoms capable of covalent bond formation is ...
An approximation to the potential energy in the vicinity of the equilibrium spacing is U=–Arm+Brn ,where A and B are constants associated with the attractive and repulsive parts of the potential energy respectively m and n are small integers. (For ionic and some covalent bonds, the attractive...
universal potential energy curvecovalent bondsionic bondsdiatomic spectroscopic constantsvalence state dissociation energyThe relations between the diatomic spectroscopic constants and a novel parameter D, the valence state dissociation energy, are investigated. An energy scaling by D, instead of the ...
To address these challenges, several alternate computational models have been developed to directly estimate the potential energy surface of an atomic structure. For example, conventional methods called empirical potentials, which model the interaction between atoms as a combination of analytic functions, h...
which include a mix of ionic and covalent bonds, and highly distorted and extensive dislocation core structures within complex crystal structures. These complexities exceed the capabilities of empirical interatomic potentials. Therefore, constructing neural network potentials (NNPs) emerges as the optimal ...
So what exactly is achemical bond, and what does it have to do with energy? Achemical bondis a mutual attraction between atoms that results in a stable configuration. Atoms consist of a central nucleus composed of protons and neutrons, surrounded by more weakly attached electrons. Acovalentbon...
Alternative information-theoretic (IT) measures of the chemical bond multiplicity and its covalent/ionic composition in the orbital communication theory (O... RF Nalewajski - 《Journal of Mathematical Chemistry》 被引量: 7发表: 2013年 Reduced order dynamics and stability of a parallel manipulator ...
(13.6 eV), of covalent bond energies such as OH-(5 eV), hydrogen bonds (2 eV), van der Waals intermolecular interactions (lower than 2 eV) and even lower than the energy associated with Brownian motion at 37°C (2.7 10-3eV) [26–28]. Microwaves, as an energy source, produce heat...
understand the properties of the material. Potential energy curve and in turn the properties of any material depend on the composition, bonding, crystal structure, their mechanical processing and microstructure. The type, strength, and directionality of atomic bonding controls the structure and material...
The exact shape of the potential energy curve is different for each possible pair of atoms, and can only be calculated by a detailed quantum mechanical treatment. One convenient approximate potential for covalent bonds is the Lennard-Jones 6–12 potential, shown as the dashed line in Figure 3.9...