Abstract
Non-empirical calculations at the STO-4.31G level are reported on the ground-state and core-ionized states of HCN and H 2C 2. An analysis of the changes in bond lengths and force constants for the normal modes involving stretching vibrations allows direct computation of the overall band profiles for the core-ionized levels. The distinct asymmetries arising from the vibrational excitations accompanying core ionizations suggest that the experimental investigations of these systems would be eminently worthwhile.
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 callMore From: Journal of Electron Spectroscopy and Related Phenomena
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.
