Journal of Physical Chemistry A, Vol.112, No.14, 3248-3252, 2008
Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Li2OH and Li2OH+
The equilibrium structures and potential energy surfaces of the Li2OH radical and the Li2OH+ cation in their ground electronic states have been determined from accurate ab initio calculations. The vibration-rotation energy levels and spectroscopic constants of three isotopic species (Li2OH, Li2OD, (Li2OH)-Li-6) were calculated by a perturbational approach. The predicted spectroscopic constants may serve as a useful guide for detecting these species by vibration-rotation spectroscopy and for assigning their spectra.