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- W2022155886 endingPage "5571" @default.
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- W2022155886 abstract "Vibrational corrections to the Verdet constants of nine molecules (H2, N2, CO, H2O, CH4, benzene, toluene, p-xylene, and o-xylene) were calculated with pure density functional theory (DFT), hybrid DFT, and an approximate coupled-cluster theory. Comparisons are made for the accuracy of the vibrational averages among different methods and with respect to experimental data where available. It is found that vibrational corrections to magneto-optical rotation can be as large as 10% of the equilibrium value. Hybrid DFT with the B3LYP hybrid functional offers reasonable accuracy at a relatively inexpensive computational cost for accurate calculations of vibrationally averaged Verdet constants." @default.
- W2022155886 created "2016-06-24" @default.
- W2022155886 creator A5007821807 @default.
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- W2022155886 date "2007-06-01" @default.
- W2022155886 modified "2023-10-17" @default.
- W2022155886 title "Vibrational Corrections to Magneto-Optical Rotation: A Computational Study" @default.
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- W2022155886 doi "https://doi.org/10.1021/jp070448n" @default.
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