Ab initio prediction of the structure and vibration‐rotation spectroscopic properties of Na2OH and K2OH

The equilibrium structures and potential energy surfaces of the Na2OH and K2OH radicals and the corresponding cations in their electronic ground states have been determined from accurate ab initio calculations. The vibration‐rotation energy levels and spectroscopic constants of various isotopic species 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. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010

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