Z 62 Zhukov, V. P. Computational methods in the theory of chemical bonding in solids / V. P. Zhukov // Journal of Structural Chemistry. - 1997. - Vol. 38, № 3. - P459-482 : il. - Bibliogr. : p. 479-482 (130 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ХИМИЧЕСКИЕ СВЯЗИ -- КОМПЬЮТЕРНОЕ МОДЕЛИРОВАНИЕ -- ТВЕРДОЕ ТЕЛО Аннотация: Popular techniques for analyzing the spatial and energy characteristics of chemical bonding in solids based on Hftckel theory, Hattree-Fock method, and electron density functional theory are reviewed. Methods for calculating the total energies and dependent characteristics (cohesion energies, formation energies, partial pressures, etc.), the moments of the densities of states, bond occupations, and the pair potentials of electron density and localization function are considered. Examples of using these calculations for high-melting and laminated compounds are given Полный текст |