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- W1524726677 abstract "In this paper we report a vibrational analysis from Quantum Mechanic dynamic DFT based approaches. After a brief presentation of the dynamic simulation using the Atom Centered Density Matrix Propagation (ADMP) formalism, we compare in the case of methyl amidogen the vibrational spectra obtained from a Vibrational Configuration Interaction formalism and the molecular Dynamic approach. Except for the CH stretching modes, the results converge giving a good agreement with the experimental data. The second example concerns a larger sized molecular system, the Glycine radical. An interpretation of all the fundamental bands is given in the MIR area between 150 to 4000 cm−1." @default.
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- W1524726677 date "2007-01-01" @default.
- W1524726677 modified "2023-10-18" @default.
- W1524726677 title "Vibrational Analysis from Quantum Mechanic Molecular Dynamics Trajectories" @default.
- W1524726677 doi "https://doi.org/10.1063/1.2827016" @default.
- W1524726677 hasPublicationYear "2007" @default.
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