ELECTRONIC STATES OF TA2C+

Geometries and energy separations of low-lying electronic states of Ta 2C+ with isosceles triangular and linear structures have been investig ated. Complete active-space multiconfiguration self-consistent field m ethod followed by large-scale multireference singles and doubles confi guration interaction (MRSDCI) computations and relativistic configurat ion interaction that included up to two million configurations were us ed. The (4)A(2) electronic state of on isosceles triangular structure was found to be the ground state at the MRSDCI level of calculation. T he electronic states of the linear structures were found to be higher. (C) 1997 Elsevier Science B.V.