Premium
Readily computable expressions for LCAO two‐centre integrals over slater‐type orbitals with arbitrarily high quantum numbers
Author(s) -
Eschrig H.
Publication year - 1979
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.2220960135
Subject(s) - linear combination of atomic orbitals , atomic orbital , type (biology) , simple (philosophy) , slater type orbital , mathematics , recursion (computer science) , quantum mechanics , slater integrals , mathematical physics , pure mathematics , physics , electron , algorithm , ecology , philosophy , epistemology , biology
Readily programmable formulas for the LCAO two‐centre integrals over Slater‐type orbitals are derived which have numerically proved to give correct results in any practical case even for very high quantum numbers and which due to very simple recursion formulas require a minimum numerical effort. Also formulas for the LCAO electron–phonon matrix elements are given, and the way to use the given formulas to calculate the electron–electron interaction two‐centre integrals is described.