title: The electronic structure of Ti2 and Ti2(+).
abstract: The Ti(2) and Ti(2)(+) molecular systems have been studied through multireference variational and single reference coupled-cluster methods coupled with large basis sets. Potential energy curves have been constructed for 30 (Ti(2)) and 2 (Ti(2)(+)) states and the usual spectroscopic parameters have been extracted. The main feature of the potential curves is the existence of van der Waals minima (Ti(2)) around 7 bohr irrespective of the molecular symmetry, and 4s(2)-4s(1) interactions (Ti(2)(+)) around 6 bohr. Numerous avoided crossings lead to stronger covalent bonds emanating from 4s(1)-4s(1) atomic distributions. The X-state of the neutral species is formally a (3)Δ(g) state with the first excited state lying within 1 kcal/mol. The removal of the symmetry defining e(-) leads to the X(2)Σ(g)(+) state of Ti(2)(+).
authors: National and Kapodistrian University of Athens, Department of Chemistry, Laboratory of Physical Chemistry, Panepistimiopolis - Athens 15771, Hellas. kalemos@chem.uoa.gr
authors: Apostolos
authors: A
authors: Kalemos
authors: Aristides
authors: A
authors: Mavridis