Abstract
AbstractReadily 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.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
