Abstract
Valence and Rydberg bound states of CO are studied ab initio using the UK molecular R-matrix code and electron - scattering calculations. Results are presented for singlet and triplet and states of CO at . Various models for both the target and the full calculation are tested and the stability of the final models is demonstrated. Final calculations employ complete active space (CAS) target states, with and without further excitation, and up to 13 target states in the close-coupling expansion. The best model underestimates the ionization potential of CO by 0.1 eV and finds quantum defects systematically slightly higher than those observed, by up to 0.07. The prospects for further improvement of these calculations are discussed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
More From: Journal of Physics B: Atomic, Molecular and Optical Physics
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.