Generalized oscillator strengths of carbon disulfide calculated by multireference configuration interaction

摘要

Transition energies and generalized oscillator strengths (GOSs) for transitions up to 6.3 eV of carbon disulfide were calculated at the multireference configuration interaction level. It is shown that the consideration of the vibronic coupling mechanism is essential to establish not only a quantitative but also a qualitative profile of the GOS, as a function of the momentum transferred, for the dipole forbidden transitions ((1)Sigma(+)(g) -> (1)Sigma(-)(u) and (1)Sigma(+)(g) -> (1)Delta(u)). For the dipole allowed Sigma(+)(g) -> Sigma(+)(u) transition, the calculated GOS is in good agreement with the available experimental data. Published under license by AIP Publishing.