FURTHER ANALYSIS OF THE B1A''-X1A' SYSTEM OF CUOH AND CUOD

The B ̃1A″- X ̃1A′ perpendicular system of CuOH and CuOD in the green was first measured and analyzed by Trkula and Harris for K′a ≤ 1 (J. Chem. Phys., 79, 1138-1144 (1983)). We have extended their measurements up to K′a = 9 and K′a = 12 for CuOH and CuOD, respectively, and completed a distortion analysis for both electronic states. Extensive perturbations were observed for K′a ≥ 2 in CuOH, and these are suspected to arise from interaction with the OH stretch of a lower-lying triplet state. An improved partial rs structure for the molecute was also evaluated for both electronic states. The ground state geometric parameters are rCuO = 1.76893(25) A ̊, rOH = 0.9520(50) A ̊, and ∠CuOH = 110.245(80)°. © 1990.