TY - GEN

T1 - Localized directed orbitals representing chemical bonds in ion-covalent crystals

AU - Abarenkov, I.V.

AU - Boyko, M.A.

AU - Sushko, P.V.

PY - 2013

Y1 - 2013

N2 - We propose a new method for decomposing electron density of a crystal into contributions associated with pair-wise chemical bonds. To this end, an ion-covalent crystal is represented using a neutral, closed shell cluster assembled from identical structural elements (SE) and embedded into the lattice electrostatic potential. The wave function of this cluster is calculated using the one determinant approximation. Then, a set of orthonormal, noncanonical, multicenter orbitals of the cluster valence states is generated, so as each orbital is localized on one structural element. The projection operators technique is used here, the valence molecular orbitals of the cluster being taken for the orthonormal basis set. In this construction, the first-order reduced density matrix of the cluster valence electrons is exactly the sum of the first-order reduced density matrices of the SE, and the latter is the exact sum of localized on this cluster orbitals densities. The localized orbitals are then transformed into directe

AB - We propose a new method for decomposing electron density of a crystal into contributions associated with pair-wise chemical bonds. To this end, an ion-covalent crystal is represented using a neutral, closed shell cluster assembled from identical structural elements (SE) and embedded into the lattice electrostatic potential. The wave function of this cluster is calculated using the one determinant approximation. Then, a set of orthonormal, noncanonical, multicenter orbitals of the cluster valence states is generated, so as each orbital is localized on one structural element. The projection operators technique is used here, the valence molecular orbitals of the cluster being taken for the orthonormal basis set. In this construction, the first-order reduced density matrix of the cluster valence electrons is exactly the sum of the first-order reduced density matrices of the SE, and the latter is the exact sum of localized on this cluster orbitals densities. The localized orbitals are then transformed into directe

KW - crystal electronic structure

KW - cluster electronic structure

KW - embedding potential

KW - localized orbitals

KW - hybrid orbitals

U2 - 10.1002/qua.24367

DO - 10.1002/qua.24367

M3 - Conference contribution

SP - 1868

EP - 1876

BT - Localized directed orbitals representing chemical bonds in ion-covalent crystals

ER -