Chinese Journal of Chemical Physics, Volume. 33, Issue 5, 613(2020)

Path Integral Liouville Dynamics Simulations of Vibrational Spectra of Formaldehyde and Hydrogen Peroxide

Zhi-jun Zhang, Zi-fei Chen, and Jian Liu*

Formaldehyde and hydrogen peroxide are two important realistic molecules in atmospheric chemistry. We implement path integral Liouville dynamics (PILD) to calculate the dipole-derivative autocorrelation function for obtaining the infrared spectrum. In comparison to exact vibrational frequencies, PILD faithfully captures most nuclear quantum effects in vibrational dynamics as temperature changes and as the isotopic substitution occurs.

Tools

Get Citation

Copy Citation Text

Zhi-jun Zhang, Zi-fei Chen, Jian Liu. Path Integral Liouville Dynamics Simulations of Vibrational Spectra of Formaldehyde and Hydrogen Peroxide[J]. Chinese Journal of Chemical Physics, 2020, 33(5): 613

Download Citation

EndNote(RIS)BibTexPlain Text
Save article for my favorites
Paper Information

Received: Jun. 16, 2020

Accepted: Jul. 13, 2020

Published Online: Apr. 21, 2021

The Author Email: Liu Jian (jianliupku@pku.edu.cn)

DOI:10.1063/1674-0068/cjcp2006099

Topics