Abstract
We have estimated the influence of σ electrons through exchange interaction with π electrons on the lower excited electronic levels of benzene by assuming the approximation of electron pair bonds (epb.) for σ electrons. The result shows an enhancement of excitation energy of every excited level by an amount of a few electron volts, and the shift of 1 E 2 g level is the least in favor of Craig's assignment of this level to the observed 6.2 eV band. Discussions for our approximate treatment by the method of epb. are given: (1) A choice of values of one-center atomic integrals between semiempirical and computed values affects the result a little. (2) An error resulted from neglect of two-center molecular integrals over non-adjacent neighbor AO's is found to be negligible. (3) A contribution from three- and four-center integrals to the excitation energy is presumably smaller than 0.1 eV except from a few of them. (4) Neglect of potentials from H atoms and of overlappings between AO's of a electrons are found ...
Sign-in/Register to access full text options 
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.
