Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

Jian Liu; Zhijun Zhang

doi:10.1063/1.4939953

Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

J Chem Phys. 2016 Jan 21;144(3):034307. doi: 10.1063/1.4939953.

Authors

Jian Liu¹, Zhijun Zhang¹

Affiliation

¹ Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

PMID: 26801034
DOI: 10.1063/1.4939953

Abstract

Path integral Liouville dynamics (PILD) is applied to vibrational dynamics of several simple but representative realistic molecular systems (OH, water, ammonia, and methane). The dipole-derivative autocorrelation function is employed to obtain the infrared spectrum as a function of temperature and isotopic substitution. Comparison to the exact vibrational frequency shows that PILD produces a reasonably accurate peak position with a relatively small full width at half maximum. PILD offers a potentially useful trajectory-based quantum dynamics approach to compute vibrational spectra of molecular systems.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.