Conformation-induced vibrational spectral dynamics of hydrogen peroxide and vicinal water molecules
Author:
Affiliation:
1. Department of Chemistry
2. Indian Institute of Technology Hyderabad
3. Sangareddy-502285
4. India
Abstract
We studied the conformation-induced spectral response of water molecules due to site-specific structural alterations of solvated hydrogen peroxide (H2O2) employing DFT-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/2021/CP/D0CP06028C
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