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Many‐electron theory in the Waller–Hartree spin‐free method
Author(s) -
Lim T. K.
Publication year - 1976
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560100510
Subject(s) - atomic orbital , wave function , orthonormal basis , hartree , spin (aerodynamics) , electron , quantum mechanics , physics , slater determinant , transformation (genetics) , chemistry , thermodynamics , biochemistry , gene
A many‐electron theory is developed for the determination of pure spin state wave‐functions and energies to avoid the difficulties in doing integration. The Waller–Hartree pure spin state wave‐functions are very convenient for this purpose. The required explicit formulas for the values of the Waller–Hartree wave‐functions Y ( S , M ) and ℋ Y ( S , M ) at some physical points are produced, where local orthonormal orbitals are used to simplify the calculation of ℋ Y ( S , M ). A method for the construction of these orbitals is given, and a transformation formula is also given to show the interchangability between the local energy expression and the conventional expectation energy integral.