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Simulations of vibr...
Simulations of vibronic profiles in two-photon absorption
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Macak, P. (author)
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- Luo, Yi (author)
- KTH,Bioteknologi
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- Ågren, Hans (author)
- KTH,Bioteknologi
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(creator_code:org_t)
- 2000
- 2000
- English.
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In: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 330:04-mar, s. 447-456
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- We propose and evaluate an approach for simulating vibronic profiles in two-photon absorption (TPA) of polyatomic molecules accounting for both Franck-Condon and Herzberg-Teller couplings. A linear coupling scheme is implemented in which the multi-dimensional vibronic coupling constants are obtained from ground state frequencies and normal coordinates and excited state energy gradients evaluated at the ground state equilibrium geometry. Applications on charge-transfer monomer and dimer molecules based on trans-polyene indicate the importance of vibrational TPA profiles in experimental predictions and comparisons.
Keyword
- 2-photon absorption
- charge-transfer
- cross-sections
- molecules
- benzene
- spectrum
- mechanisms
- oligomers
- auger
Publication and Content Type
- ref (subject category)
- art (subject category)
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