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

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.
Authors:
 [1] ;  [2] ;  [1]
  1. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22493668
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 3; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AMMONIA; COMPARATIVE EVALUATIONS; DIPOLES; INFRARED SPECTRA; ISOTOPIC EXCHANGE; METHANE; PATH INTEGRALS; POTENTIALS; TEMPERATURE DEPENDENCE; TRAJECTORIES; WATER