Abstract
Abstract A semi-empirical SCF method for valence electron systems is presented. In the present method, the one-center integrals are estimated by means of the empirical values, while the two-center Coulomb integrals are calculated by the Ohno approximation. The other electronic repulsion integrals are evaluated by the Mulliken approximation. All overlap integrals in the secular equation are taken into account. By the present method, the electronic structures of several small polyatomic molecules are then studied. The calculated results are compared with the full SCF calculations and with the experimental values. The agreements between them are almost entirely satisfactory. The limitations of this method and the values of the parameters used are also discussed briefly.
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.
