On the ground state of titanium phosphide, TiP: a theoretical investigation.
Using multireference variational and coupled cluster methods in conjunction with very large core-correlation-consistent basis sets, we have confirmed that the ground state of TiP is of (2)Sigma(+) symmetry with the first excited state A (2)Delta no more than 3.5 kcal/mol higher. We also report full potential energy curves, dissociation energies, bond lengths, dipole moments, and the usual spectroscopic constants.
Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, P.O. Box 64 004, 157 10 Zografou, Athens, Greece.
Demeter
D
Tzeli
Aristides
A
Mavridis