Chinese Journal of Chemical Physics, Volume. 33, Issue 5, 613(2020)
Path Integral Liouville Dynamics Simulations of Vibrational Spectra of Formaldehyde and Hydrogen Peroxide†
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.
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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
Received: Jun. 16, 2020
Accepted: Jul. 13, 2020
Published Online: Apr. 21, 2021
The Author Email: Liu Jian (jianliupku@pku.edu.cn)