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• W1964915324 startingPage "1328" @default.
• W1964915324 abstract "We present the infrared spectra of H3O2− and D3O2− calculated using MP2 direct molecular dynamics approach at temperatures of 100 and 300 K. The spectral peaks were assigned using the normal-mode analysis, instantaneous normal-mode analysis, isotopic substitution, polarized infrared absorptions, and analysis of the position−position correlation function. Our results predict the bridging hydrogen stretch between 600 and 900 cm−1 and bridging hydrogen bend vibrations between 1250 and 1650 cm−1. We also examine two DFT methods (B3PW91 and B3LYP) and report on the differences between them and the MP2 spectra." @default.
• W1964915324 created "2016-06-24" @default.
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• W1964915324 date "2009-03-31" @default.
• W1964915324 modified "2023-10-14" @default.
• W1964915324 title "Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H₃O₂⁻ and D₃O₂⁻" @default.
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• W1964915324 doi "https://doi.org/10.1021/ct8004485" @default.
• W1964915324 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26609721" @default.
• W1964915324 hasPublicationYear "2009" @default.
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