Abstract

Non-empirical pseudopotentials derived from relativistic atomic calculations are used in theoretical studies of the CuH and Cu(C2H4) spectra. Five states of ∑ symmetry dissociating into the d10s1 and d9s2 configurations were investigated for the copper-hydride molecule. Spectroscopic constants present an overall good agreement with experimental data. The complex behavior of the potential curves in the intermediate region is analyzed through a diabatic description. The X1∑+ ground state exhibits a strongly ionic character at short internuclear distances. The ground state of the copper-ethylene complex arises from a weak interaction (0.36 eV) between ethylene and the copper atom in its d10s1 configuration. Three bound excited states involving the d10p1 configuration of the copper atom are considered. The calculated vertical transition energies are in good agreement with the observed UV-visible spectrum.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

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.