Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2- and D3O2-


Chemistry & Biochemistry

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The authors present the IR spectra of H3O2- and D3O2- calcd. using MP2 direct mol. dynamics approach at temps. of 100 and 300 K. The spectral peaks were assigned using the normal-mode anal., instantaneous normal-mode anal., isotopic substitution, polarized IR absorptions, and anal. of the position-position correlation function. Results predict the bridging H stretch between 600 and 900 cm-1 and bridging H bend vibrations between 1250 and 1650 cm-1. The authors also examine 2 DFT methods (B3PW91 and B3LYP) and report on the differences between them and the MP2 spectra.