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Reduced Density Matrix Theory for Vibrational Absorption Line Shape in Energy Transfer Systems: Non-Condon Effects in Water
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  • Reduced Density Matrix Theory for Vibrational Absorption Line Shape in Energy Transfer Systems: Non-Condon Effects in Water
  • Reduced Density Matrix Theory for Vibrational Absorption Line Shape in Energy Transfer Systems: Non-Condon Effects in Water
저자명
Yang. Mi-No
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2011년|32권 2호|pp.439-443 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.