Abstract
Exact minimum Slater basis sets have yielded LCAO–MO–SCF wavefunctions for the model compounds ScH3NH3 and TiH3F. The dative bond in ScH3NH3 has a small overlap population (0.11 electron) and a small charge transfer of only 0.12 electron from N into, primarily, 4pz and 3dz2 of Sc, but there are comparable redistributions among the orbitals of e symmetry as well. The charge on F in TiH3F is − 0.28e, and the Ti–F bond has overlap populations of 0.20e in bonding orbitals of a symmetry, and 0.18e in those of e symmetry. Changes on each H atom (attached to the metal) are − 0.28e in ScH3NH3 and − 0.30e in TiH3F.
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.
