Abstract
A convergence study is made of the reciprocal-lattice expansion of linear-combination-of-atomic-orbitals integrals in NaF. Converged integrals are obtained by direct summation and by extrapolation after different numbers of terms. It is found that extrapolation procedures give simple accurate results and substantially reduce labor involved. Comparison is made with other methods for obtaining convergence. Converged integrals are used as a basis for a self-consistent Hartree-Fock-Slater energy-band calculation for NaF using methods previously developed. Some transition energies are presented and correlated with available optical data. Self-consistent charge densities in NaF differ only slightly from a linear combination of ionic charge densities, confirming the ionic nature of NaF.
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.
