The three lowest states of LiF- have been studied using a combination of numerical Hartree-Fock orbitals and Slatertype orbitals as a basis set for coupled cluster calculations. The ground state electron affinity is 0.31 eV, while in the first excited state of the ion the extra electron is bound by 0.38 × 10-2 eV and in the next state by 0.43 × 10-4 eV. The last value differs from Garrett's non-adiabatic estimate of 0.12 × 10-4 eV, suggesting a breakdown of the Born-Oppenheimer approximation.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry