Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals.

摘要: The vibrational spectra for the HOCO radical in both of its conformers and deuterated isotopologues are shown here first time. Building on previous work with coupled cluster quartic force fields (QFFs) computation fundamental frequencies cis- trans-HOCO, dipole surfaces now provided their corresponding isotopologues. These subsequent configuration interaction (VCI) computations produce intensities transitions into states including fundamentals, overtones, few combination bands less than 4000 cm–1, slightly beyond O–H stretch. Simulated an artificial full width at half-maximum broadening 10 cm–1 also order to aid characterization HOCO’s assist detection various laboratory or astronomical observations.