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- W2948293399 abstract "We present here a quantum molecular dynamic approach from DFT molecular dynamics (DFT/MD) trajectories around 150 K, 300 K, 450 K and 600 K to compute the IR spectra of the propynenitrile (or cyanoacetylene) molecule HC3N, the simplest linear cyanopolyyne detected in interstellar clouds and circumstellar envelopes of stars. The DFT/MD results in fair agreement with the experimental data for the isolated molecule are close to those obtained, for all the valence modes, from an effective second order treatment (VPT2) at the CCSD(T) level of theory. This DFT/MD simulation is used to predict the IR spectra of the1:1 complexes with water and analyse the shifts expected for the micro-hydrated molecule." @default.
- W2948293399 created "2019-06-14" @default.
- W2948293399 creator A5087630132 @default.
- W2948293399 date "2019-08-01" @default.
- W2948293399 modified "2023-09-27" @default.
- W2948293399 title "Quantum molecular dynamic approach to modeling the vibrational spectra of propynenitrile and its 1:1 complexes with water" @default.
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- W2948293399 doi "https://doi.org/10.1016/j.comptc.2019.06.004" @default.
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