Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases

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Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases

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Title: Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases
Author: Rappoport, Dmitrij; Shim, Sangwoo; Aspuru-Guzik, Alan

Note: Order does not necessarily reflect citation order of authors.

Citation: Rappoport, Dmitrij, Sangwoo Shim, and Alan Aspuru-Guzik. 2011. Simplified sum-over-states-approach for predicting resonance Raman spectra. Application to Nucleic Acid Bases. Journal of Physical Chemistry Letters 2(11): 1254-1260.
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Abstract: Resonance Raman spectra provide a valuable probe into molecular excited-state structures and properties. Moreover, resonance enhancement is of importance for the chemical contribution to surface-enhanced Raman scattering. In this work, we introduce a simplified sum-over-states scheme for computing Raman spectra and Raman excitation profiles. The proposed sum-over-states approach uses derivatives of electronic excitation energies and transition dipole moments, which can be efficiently computed from time-dependent density functional theory. We analyze and interpret the resonance Raman spectra and Raman excitation profiles of nucleic acid bases using the present approach. Contributions of individual excited states under strictly resonant and non-resonant conditions are investigated, and smooth interpolation between both limiting cases is obtained.
Published Version: doi:10.1021/jz200413g
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:8365128

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  • FAS Scholarly Articles [7588]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University
 
 

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