Electronic structure and chemical bonding in the lowest electronic states of TcN.
Multiconfiguration second-order perturbation theory, with the inclusion of relativistic effects and spin-orbit coupling, was employed to investigate the nature of the ground and low-lying Lambda-S and Omega states of the TcN molecule. Spectroscopic constants, effective bond order, and potential energy curves for 13 low-lying Lambda-S states and 5 Omega states are given. The computed ground state of TcN is of Omega = 3 symmetry (R(e) = 1.605 A and omega(e) = 1085 cm(-1)), originating mainly from the (3)Delta Lambda-S ground state. This result is contrasted with the nature of the ground state for other VIIB transtion-metal mononitrides, including X(3)Sigma(-) symmetry for MnN and Omega = 0(+) symmetry for ReN, derived also from a X(3)Sigma(-) state.
Borin
Antonio Carlos
AC
Instituto de Química, Universidade de São Paulo, SP, Brazil. ancborin@iq.usp.br
Gobbo
João Paulo
JP