Abstract

The authors use the variational cellular method (VCM) for the calculation of the ionisation potentials (IP) of benzene. The expected precision of the VCM is the same as that of an atomic calculation where charge and potential are spherically averaged. The calculated IP of benzene, if shifted by a constant, are in better agreement with the experiment than those of a Hartree-Fock or a multiple-scattering calculation. The shifted IP have a precision already comparable with those of a configuration interaction calculation. The constant shift of all IP is much too large, but can be understood as resulting from the assumed full symmetry of the molecular ion.

Full Text
Paper version not known

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.