Premium
The translational symmetry in the molecular models of solids
Author(s) -
Evarestov R. A.,
Petrashen M. I.,
Ledovskapa E. M.
Publication year - 1975
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220680145
Subject(s) - translational symmetry , symmetry (geometry) , wave function , molecular orbital , crystal (programming language) , physics , unit (ring theory) , atomic orbital , symmetry operation , theoretical physics , electron , quantum mechanics , computer science , molecule , condensed matter physics , mathematics , geometry , mathematics education , programming language
It is shown that the translational symmetry of a solid when the molecular models are applied, can be taken into account in the framework of the “large unit cell (LUC)” approach. The method of choosing of LUC, suitable for a calculation of the energy levels and one‐electron wave functions corresponding to some given values of the wave vector is given. The way of connecting the molecular orbitals obtained in the LUC calculation with the one‐electron states of the infinite crystal is discussed.