Abstract
The electron intracule (relative motion r=r1-r2) and extracule (centre of mass R=1/2(r1+r2)) pair densities for the first-row hydrides (LiH-FH) in their ground states have been calculated from both self-consistent-field (SCF) and correlated wavefunctions. For each molecule, the radial and the projected pair densities along (longitudinal) and perpendicular to (transverse) the molecular axis are displayed and analysed as well as the correlation shifts on these pair densities. The effects of electron correlation on the moments of the pair distributions are also discussed. For the cases studied, the pair densities show monotonic changes from LiH to FH, in contrast to the results reported by Sarasola et al. (1990) for the same SCF wavefunctions. This monotonic behaviour may be ascribed to two factors: the electronic structure of the heavier atoms and the chemical bonding in these hydrides.
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 callMore From: Journal of Physics B: Atomic, Molecular and Optical Physics
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.
