Article ID Journal Published Year Pages File Type
5384538 Chemical Physics Letters 2011 6 Pages PDF
Abstract
► BO-DFT-MD simulations were performed on lowest energy isomers of S2O2. ► The dynamic vibrational spectra are reported. ► The non-harmonic effects are non-negligible for the studied isomers.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Born-Oppenheimer DFT molecular dynamics studies of S2O2: Non-harmonic effects on the lowest energy isomers
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