Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform-Reference-Cited by-同舟云学术

Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform

Published:2017 Issue:15 Volume:19 Page:9912-9922
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Biswas Sohag¹²³⁴,Mallik Bhabani S.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. Indian Institute of Technology Hyderabad

3. Sangareddy – 502285

4. India

Abstract

The fluctuation dynamics of amine stretching frequencies, hydrogen bonds, dangling N–D bonds, and the orientation profile of the amine group of methylamine (MA) were investigated under ambient conditions by means of dispersion-corrected density functional theory-based first principles molecular dynamics (FPMD) simulations.

Funder

Science and Engineering Research Board

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP00412E

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