Abstract
Abstract Sensitivity of contact spin density as well as electron density to the size of nucleus is investigated using the Gaussian model of nucleus and the point charge nucleus model. Scalar Infinite Order Two Component and scalar second order Douglas-Kroll-Hess quasirelativistic contact spin densities (spin densities at the nucleus) of Cu, Ag and Au atoms are considered. The non-relativistic contact spin densities and the valence s-orbital contact densities of Kramers restricted orbitals (Cu, Ag, Au atoms) are presented as well. The picture change error in the quasirelativistic calculations of spin densities is corrected by analytic means. Uncontracted triple-zeta UTZ+Ns basis sets are employed, where N is the number of additional tight s Gaussians. In addition, the impact of tight p and d Gaussians is briefly discussed.
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.
