Display options
Cite
Karmakar A, Chandra A. Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion, and frequency fluctuations of water in the vicinity of azide ions. J Chem Phys. 2015;142(16):164505doi: 10.1063/1.4918579.
Karmakar, A., & Chandra, A. (2015). Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion, and frequency fluctuations of water in the vicinity of azide ions. The Journal of chemical physics, 142(16), 164505. https://doi.org/10.1063/1.4918579
Karmakar, Anwesa, and Chandra, Amalendu. "Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion, and frequency fluctuations of water in the vicinity of azide ions." The Journal of chemical physics vol. 142,16 (2015): 164505. doi: https://doi.org/10.1063/1.4918579
Karmakar A, Chandra A. Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion, and frequency fluctuations of water in the vicinity of azide ions. J Chem Phys. 2015 Apr 28;142(16):164505. doi: 10.1063/1.4918579. PMID: 25933772.
Copy Download .nbib Format: NLM
Share it on

J Chem Phys. 2015 Apr 28;142(16):164505. doi: 10.1063/1.4918579.

Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion, and frequency fluctuations of water in the vicinity of azide ions.

The Journal of chemical physics

Anwesa Karmakar, Amalendu Chandra

Affiliations

  1. Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016, India.

PMID: 25933772 DOI: 10.1063/1.4918579

Abstract

First principles theoretical studies of vibrational spectral diffusion of the stretch modes of water and azide (N3(-)) ions are presented by means of ab initio molecular dynamics simulations for two different concentrations of the ions. The vibrational spectral diffusion of hydration shell water in a dilute solution containing a single azide ion is found to occur with three time scales while two time scales are found for the spectral diffusion in the solution of higher ion concentration. The frequency time correlation of the stretching vibration of azide ion is also found to have two time scales. The vibrational spectral diffusion of the stretching mode of azide ions in the concentrated solution is found to occur at a slightly faster rate while that of the water OD modes becomes slower with increase of ion concentration. The effects of dispersion interactions are also investigated by using a dispersion corrected density functional. The time constants of frequency correlations and dynamical spectral shifts are analyzed in terms of the relaxation of azide ion-water and water-water hydrogen bonds. The results of present theoretical calculations are compared with the available experimental and other theoretical results.

Publication Types