Abstract
A series ofab initio calculations using the FSGO method and including geometry optimizations are reported for the lowest singlet states of KH, CaH2, ScH, ScH3, TiH4, VH3, CrH2, and MnH. Both core and valence orbital exponents are shown to vary systematically. The description of theM-shell electrons is uneven, in thatp orbitals are more accurately described than the 3s orbital. The bond angles of VH3 and CrH2 are predicted to be unexpectedly large (94.1° and 103.1°, respectively). Orbital energies, bond lengths and angles, dipole moments, and electron populations are reported for all systems.
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.
