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Eigenstate-free, Green function, calculation of molecular absorption and fluorescence line shapes
Abstract
Green function techniques are used to develop a simple and efficient method towards the calculation of optical absorption, excitation, and dispersed fluorescence spectra of large harmonic polyatomic molecules. The molecular line shapes are expressed in terms of Fourier transforms of appropriate correlation functions which may be explicitly evaluated. Closed expressions are derived for a general harmonic molecule with two electronic states including equilibrium displacements, frequency changes, and Dushinsky rotation, within the Condon approximation. A simple method for extracting the complete set of parameters characterizing the ground and the electronically excited states from supersonic beam absorption and emission spectra is presented. Detailed calculations are performed for a model system with ten vibrational modes, and the sensitivity of the various experimental observables to Dushinsky rotation is analyzed.
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Cited by
Peng, Q., Yi, Y., Shuai, Z., & Shao, J. (2007) · Journal of the American Chemical Society · doi:10.1021/ja067946e · Cited by 537
Shuai, Z., & Peng, Q. (2014) · Physics Reports · doi:10.1016/j.physrep.2013.12.002 · Cited by 477
Shuai, Z., & Peng, Q. (2017) · National Science Review · doi:10.1093/nsr/nww024 · Cited by 375
Neese, F., Petrenko, T., Ganyushin, D., & Olbrich, G. (2007) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.05.019 · Cited by 332
Peng, Q., Yi, Y., Shuai, Z., & Shao, J. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2710274 · Cited by 306
Metadata
- Authors
- Yan, Y. J., & Mukamel, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1986-11-15
- Volume
- 85
- Issue
- 10
- Pages
- 5908-5923
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2058604132
- Cited by
- 178
- References
- 0
- FWCI
- 4.16
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Eigenstate-free, Green function, calculation of molecular absorption and fluorescence line shapes. https://app.cochat.ai/papers/10.1063/1.451502
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- Yan, Y. J., & Mukamel, S. (1986). Eigenstate-free, Green function, calculation of molecular absorption and fluorescence line shapes. The Journal of Chemical Physics. https://doi.org/10.1063/1.451502
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