Abstract
A global potential energy curve has been obtained for the ground state of the Ti dimer with state averaged complete-active-space self-consistent-field (CASSCF) and multi-reference (MR) configuration interaction (CI) calculations. The calculated potential curves have a large barrier at intermediate internuclear distances ( R). The dissociation energy of the ground state was estimated and is in agreement with an experimental estimate.
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.
