Abstract
The iterative extended Huckel method for σ-electrons, analogous to the ω-technique for π-electrons, is used to calculate wave functions for BH4−, NH4+, CH4, C2H6, B2H6, C2H4 and C6H6. Results are compared with the simple extended Huckel method and with published selfconsistent field molecular orbital wave functions. It is found that iterating the extended Huckel method does not always lead to improvements in the wave function but that some improvements are found particular for ionic molecules. It is suggested that the reason for the failure of the iterated method is the neglect of terms due to charges on adjacent atoms.
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.
