: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

A critical review on graphitic carbon nitride (g-C3N4)-based composites for environmental remediation

/pdf/uv-tio2-periodate-system-for-the-degradation-of-organic-2czadyp1.pdf

UV/TiO2/Periodate System for the Degradation of Organic Pollutants – Kinetics, Mechanisms and Toxicity Study

Enhanced vacuum UV-based process (VUV/H2O2/PMS) for the effective removal of ammonia from water: Engineering configuration and mechanistic considerations.

Rapid degradation of dichloroacetonitrile by hydrated electron (eaq-) produced in vacuum ultraviolet photolysis.

Application of vacuum-ultraviolet (VUV) for phenolic homologues removal in humic acid solution: Efficiency, pathway and DFT calculation.

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Application of vacuum-ultraviolet (VUV) for phenolic homologues removal in humic acid solution: Efficiency, pathway and DFT calculation.