Ab initio molecular dynamics simulation of vibrational energy redistribution of selective excitation of C–H stretching vibrations for solid nitromethane-Reference-Cited by-同舟云学术

Ab initio molecular dynamics simulation of vibrational energy redistribution of selective excitation of C–H stretching vibrations for solid nitromethane

Published:2019 Issue:37 Volume:21 Page:20822-20828
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lu Meilin¹²³⁴,Zheng Zhaoyang⁵⁶⁷⁸⁴^ORCID,Zhu Gangbei⁵⁶⁷⁸⁴,Yu Guoyang⁵⁶⁷⁸⁴,Song Yunfei⁵⁶⁷⁸⁴,Yang Yanqiang⁵⁶⁷⁸⁴

Affiliation:

1. Department of Physics

2. Harbin institute of Technology

3. Harbin 150001

4. China

5. National Key Laboratory of Shock Wave and Detonation Physics

6. Institute of Fluid Physics

7. China Academy of Engineering Physics

8. Mianyang 621900

Abstract

Vibrational energy redistribution after selective excitation in nitromethane was simulated by ab initio molecular dynamics which could be directly compared with the 3D IR-Raman spectra, and provide more information of the internal mechanism.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03797G

Reference44 articles.

1. Multiple Roles of Highly Vibrationally Excited Molecules in the Reaction Zones of Detonation Waves

2. Comparative Raman spectroscopy of nitromethane-h3, nitromethane-d3, and nitroethane up to 20 GPa

3. Ab initio molecular dynamics study of solid nitromethane