The electronic states of CuH correlating with the two lowest dissociation channels have been studied byabinitiomethods. Potential energy curves, electric dipole (transition) moments, and spinndash;orbit coupling matrix elements are evaluated using correlated wave functions determined from the (relativistic) nohyphen;pair equation. The excited states of CuH and CuD cannot be characterized as pure spin states. By including spinndash;orbit coupling in the calculations, a one to one correspondence can be established between experimentally known term energies and computed level positions. TheAthinsp;1Sgr;+andBthinsp;3Pgr;0+states results from different linear combinations of 1thinsp;1Sgr;+and 1thinsp;3Pgr;0+. The3Pgr; state is found to have an inverted finehyphen;structure pattern in contradiction to earlier assumptions. The experimentally knownC1 andc1 states originate from admixtures of 1thinsp;3Dgr; and 1thinsp;1Pgr;. The large coupling between LS states explains the intensity of the otherwise forbidden transitions from3Pgr; and3Dgr; to the ground state. Among the states predicted from the present analysis is a lowhyphen;lying3Sgr;+state which may be responsible for the bands observed in the red region.
展开▼
