Jump to main content
Jump to site search


Time-dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform

Abstract

The fluctuation dynamics of amine stretch frequencies, hydrogen bonds, dangling N-D bonds, and orientation profile of amine group of methylamine (MA) are investigated at ambient condition by means of dispersion corrected density functional theory based first principles molecular dynamics (FPMD) simulations. Along with the dynamical properties, various equilibrium properties such as radial distribution functions, spatial distribution function, combined radial and angular distribution functions and hydrogen bonding were also calculated. The instantaneous stretching frequencies of amine groups were obtained by wavelet transform of trajectory obtained from FPMD simulations. The frequency-structure correlation reveals that amine stretching frequency is weakly correlated with nearest nitrogen-deuterium distance. The frequency-frequency correlation function has short time scale of at around 110 fs, and a longer time scale of about 1.15 ps. It is found that, the short time scale originates from under damped motion of intact hydrogen bond of MA pairs. However, the long time scale of vibrational spectral diffusion of N-D modes are determined by the overall dynamics of hydrogen bonded as well as dangling ND groups, and the inertial rotation of amine group of the molecule.

Back to tab navigation
Please wait while Download options loads

Publication details

The article was received on 19 Jan 2017, accepted on 16 Mar 2017, published on 16 Mar 2017 and first published online on 16 Mar 2017


Article type: Paper
DOI: 10.1039/C7CP00412E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
  •   Request permissions

    Time-dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform

    S. Biswas and B. S. Mallik, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP00412E

Search articles by author