An extended Wolfsberg-Helmholz calculation on CuF₆^-4

Quantum Theory of Atoms and Molecules

“…As examples may serve : the interpretation of the ultra violet and ESR spectrum of pentacyanonitrosyls (365) and the conforma tional discussion for N4S4 (366) . The prediction of � in CUF64-was also success ful (339) , mainly, however, because of its insensitivity to initial assumptions. This latter work was extended to the analysis of the J ahn-Teller effect (367) ; a bond length difference 0.2 A was found, in a reasonable agreement with experiment.…”

“…In some of the papers Slater's orbitals have been used (332,(335)(336)(337), although analytical approximations to Hartree-Fock orbitals are considered in general as more reliable (338)(339)(340)(341)(342). According to Manne (343) the optimal orbitals for molecular calculations seem to lie rather in between these two choices.…”

A MO calculation of the static Jahn-Teller effect in CuF6-4

“…From the extended Wolfsberg-Helmholz calculation previously reported [8] we get the zero order eigenvectors and the effective charge on fluorine. The seven molecular integrals were computed by means of Gaussian quadratures [9] after suitable reductions.…”

“…The matrix elements were calculated for two sets of wave functions, namely for the two Wolfsberg-Helmholz calculations using the hydride ionization potentials [8]. The potential surface is then obtained by addition of the harmonic potentials in q: and q2:…”