Abstract
The use of Mulliken's "ionic Hamiltonian" to obtain excited state orbitals is investigated. When compared with the ordinary virtual orbital method it is found to give improved charge distributions for the excited orbitals, but seems to be of less value for improving excitation energies in a minimal-basis calculation. As examples, INDO calculations have been carried out on the ethylene, formaldehyde, and pyridine molecules.
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 callDisclaimer: 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.
