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Titolo:
COMPUTATIONAL METHODS IN THE THEORY OF CHEMICAL BONDING IN SOLIDS
Autore:
ZHUKOV VP;
Indirizzi:
RUSSIAN ACAD SCI,INST SOLID STATE CHEM,URAL BRANCH MOSCOW 117901 RUSSIA
Titolo Testata:
Journal of structural chemistry
fascicolo: 3, volume: 38, anno: 1997,
pagine: 459 - 482
SICI:
0022-4766(1997)38:3<459:CMITTO>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
TIN-ORBITAL METHOD; TRANSITION-METAL ALUMINIDES; SELF-ENERGY CORRECTIONS; GROUND-STATE PROPERTIES; PLANE-WAVE METHOD; LMTO-ASA METHOD; ELECTRONIC-STRUCTURE; BAND-STRUCTURE; HARTREE-FOCK; COHESIVE PROPERTIES;
Tipo documento:
Review
Natura:
Periodico
Citazioni:
137
Recensione:
Indirizzi per estratti:
Citazione:
V.P. Zhukov, "COMPUTATIONAL METHODS IN THE THEORY OF CHEMICAL BONDING IN SOLIDS", Journal of structural chemistry, 38(3), 1997, pp. 459-482

Abstract

Popular techniques for analyzing the spatial the energy characteristics of chemical bonding in solids based on Huckel theory, Hartree-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 momentsof the densities of states, bond occupations and the pair potentials of electron density and localization function are considered. Examplesof using these calculations for high-melting and laminated compounds are given.

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Documento generato il 25/11/20 alle ore 06:41:26