Journal of Chemical Physics, Vol.121, No.6, 2646-2648, 2004
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. (C) 2004 American Institute of Physics.