Abstract

Presents the new developments in the theory and applications of the variational cellular method. The most important advance in the theory was the introduction of a continuity condition for the wavefunctions and potential at the cell boundaries. The continuity condition gave a very remarkable stability to the results for changes in the size of the angular momentum expansions. The calculated molecules were SiF4 and SiCl4, for which the ionisation potentials are better than those of the multiple-scattering or existing ab initio methods.

Full Text
Paper version not known

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 call

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.