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J Phys Chem A. 2013 Aug 15;117(32):6932-9. doi: 10.1021/jp3102546. Epub 2012 Dec 10.

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

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1
SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, California 94043, USA. Xinchuan.Huang-1@nasa.gov

Abstract

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

PMID:
23199284
DOI:
10.1021/jp3102546
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