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Title: Quantum effects in intermediate-temperature dipole-dipole correlation-functions in the presence of an environment

We study thermal dipole-dipole correlation functions and their corresponding IR spectra in the presence of an intermediate temperature bath of harmonic oscillators. Whereas for a Morse oscillator without coupling to a heat bath, the quantum level structure is displayed in the spectrum, classical calculations show a broad, smeared out spectrum. In the presence of purely Ohmic dissipation already for extremely weak relaxation rate, the classical case is recovered. Using the HEOM approach of Tanimura and Wolynes [Phys. Rev. A 43, 4131 (1991)], we show that to observe some remnants of the level structure in the spectrum for moderate damping strength as well as intermediate temperatures, the dynamics has to be non-Markovian (Ohmic dissipation with cutoff)
Authors:
 [1]
  1. Institut für Theoretische Physik, Technische Universität Dresden, 01062 Dresden (Germany)
Publication Date:
OSTI Identifier:
22436577
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 14; Other Information: (c) 2014 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; COUPLING; DIPOLES; HARMONIC OSCILLATORS; INFRARED SPECTRA; OSCILLATORS