Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2- and D3O2-
Chemistry and Biochemistry
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.
Kaledin M, Moffitt JM, Clark CR, Rizvi F. 2009. Ab initio molecular dynamics simulations of the infrared spectra of H3O2- and D3O2-. Journal of Chemical Theory and Computation 5(5):1328-36.