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Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation
Abstract
Duschinsky rotation effect is a simple and effective way to characterize the difference between the ground state and excited state potential energy surfaces. For complex molecules, harmonic oscillator model is still the practical way to describe the dynamics of excited states. Based on the first-order perturbation theory à la Fermi golden rule, the authors have applied the path integral of Gaussian type for the correlation function to derive an analytic formalism to calculate the internal conversion rate process with Duschinsky rotation effect being taken into account. The validity of their formalism is verified through comparison with previous work, both analytically for the case of neglecting Duschinsky rotation and numerically for the ethylene molecules with two-mode mixing. Their expression is derived for multimode mixing.
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Citations
Cites
The energy gap law for radiationless transitions in large molecules
Englman, R., & Jortner, J. (1970) · Molecular Physics · doi:10.1080/00268977000100171 · Cited by 2,778
Cited by
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Mei, J., Hong, Y., Lam, J. W. Y., Qin, A., Tang, Y., & Tang, B. Z. (2014) · Advanced Materials · doi:10.1002/adma.201401356 · Cited by 3,381
Spin–orbit coupling and intersystem crossing in molecules
Marian, C. M. (2012) · WIREs Computational Molecular Science · doi:10.1002/wcms.83 · Cited by 890
Theory and Calculation of the Phosphorescence Phenomenon
Baryshnikov, G., Minaev, B., & Ågren, H. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00060 · Cited by 731
Peng, Q., Yi, Y., Shuai, Z., & Shao, J. (2007) · Journal of the American Chemical Society · doi:10.1021/ja067946e · Cited by 537
Self-citationShuai, Z., & Peng, Q. (2014) · Physics Reports · doi:10.1016/j.physrep.2013.12.002 · Cited by 477
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Metadata
- Authors
- Peng, Q., Yi, Y., Shuai, Z., & Shao, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-03-15
- Volume
- 126
- Issue
- 11
- Pages
- 114302-114302
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2050558047
- Cited by
- 306
- References
- 1
- FWCI
- 3.46
- Type
- journal article
- Language
- en
- Open access
- closed
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