Direct calculation of the bond order matrix in the molecular orbital theory of conjugated systemsA direct method is given for the calculation of bond orders in a conjugated system. The method is based on the simple Hckel approximation.doi:10.1080/00268976300100091...
A bond order is described as a numerical value that indicates the strength of the bond. Larger the number of bond order, the stronger the bond strength. If the bond order is zero, there is no bond.Answer and Explanation: The molecular orbital electronic configuration of {eq...
Bondorder is an important concept for understanding the natureof a chemical bond. In this work, we propose a novel definition ofbond order, called the Laplacian bond order (LBO), which is definedas a scaled integral of negative parts of the Laplacian of electrondensity in fuzzy overlap space...
Theoretical study of GeH sub n , AsH sub n , and SeH sub n : Bond dissociation energies {ital Ab} {ital initio} molecular orbital theory (Moller--Plesset perturbation theory to fourth order and new basis sets developed for Ge, As, and Se) is u... C College,Pittsburgh,Pennsylvania (US...
A simple molecular-orbital theory of the nonlinear optical properties of group III-V and II-VI compounds The second-order nonlinear optical susceptibility in the low-frequency limit for Group III-V and II-VI semiconductors can be understood in terms of a very ... Tang,C. - 《IEEE Journal ...
The advantage of mapping calculated potential energy values onto the space of the bond order coordinates is discussed with special concern for the possibil... Lagana,Antonio - 《Journal of Chemical Physics》 被引量: 69发表: 1991年 A Molecular Orbital Theory of Organic Chemistry. II.1 The Struct...
\) In order to provide a physical feel for the important time scales in this problem, we will often use those associated with liquid Ar. In addition, the term ’molecular’ will refer to monatomic as well as small, polyatomic liquids.] (c) A set of time scale-dependent Langevin ...
Fig. 4: Calculated electron density evolution in molecular nitrogen up to 200 GPa. aIntegrated crystal orbital bond index (ICOBI) values of intra (ICOBI > 2) and intermolecular (ICOBI < 0.25) N-N regions, plotted for both ε- and ζ-N2. Some ICOBI values are labeled with...
molecular orbital approach rationalizes these rules. This furthers our previous work that had successfully identified the dopant charge as a descriptor for the binding of species with large electrostatic contributions but had originally failed at providing an electronic-level descriptor for the covalent ...
Here, for the first time, we introduce the true multiorbital correlation theory, consisting of a framework for handling the structure of multiorbital correlations, a toolbox of true multiorbital correlation measures, and the formulation of the multiorbital correlation clustering, together with an ...