Bulletin of the Korean Chemical Society

  • 제32권2호
  • /
  • Pages.439-443
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  • 2011
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Reduced Density Matrix Theory for Vibrational Absorption Line Shape in Energy Transfer Systems: Non-Condon Effects in Water

  • Yang, Mi-No (Department of Chemistry, Chungbuk National University)
  • 투고 : 2010.11.04
  • 심사 : 2010.11.24
  • 발행 : 2011.02.20
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초록

Using the projection operator technique, a reduced density matrix theory for linear absorption spectrum of energy transfer systems is developed for the theoretical absorption line shape of the systems with non-Condon transitions. As an application, we considered a model system of OH vibrations of water. In the present model calculation, the OH vibration modes are coupled to each other via intra-molecular coupling mechanism while their intermolecular couplings are turned off. The time-correlation functions appearing in the formulation are calculated from a mixed quantum/classical mechanics method. The present theory is successful in reproducing the exact absorption line shape. Also the present theory was improved from an existing approximate theory, time-averaged approximation approach.

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참고문헌

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