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.
Tzeli
Demeter
D
Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, P.O. Box 64 004, 157 10 Zografou, Athens, Greece.
Mavridis
Aristides
A