화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.45, 12421-12426, 2009
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 angstrom 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.