Possible sources of the error compensation effect of the Mulliken approximation for localized bond orbital overlap densities are discussed in terms of Ruedenberg's expansion. The Mulliken approximation has been applied previously for one- and two-electron integrals to simplify bond-bond pair potentials which describe barriers to internal rotation around single bonds.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry