Quantum molecular dynamic approach to modeling the vibrational spectra of propynenitrile and its 1:1 complexes with water

Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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.

Mots clés: Density functional theory DFT molecular dynamic simulation; IR spectroscopy; Propynenitrile or cyanoacetylene molecules; Complexes 1:1 with water

Domaines: Chimie analytique; Chimie théorique et/ou physique; Polymères; Matériaux

Claude Pouchan. Quantum molecular dynamic approach to modeling the vibrational spectra of propynenitrile and its 1:1 complexes with water. Computational and Theoretical Chemistry, 2019, 1162, pp.112499. ⟨10.1016/j.comptc.2019.06.004⟩. ⟨hal-02288751⟩