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- W2777001046 endingPage "767" @default.
- W2777001046 startingPage "757" @default.
- W2777001046 abstract "Spectroscopy of all-trans linear polyenes is characterized by a one-photon electronic transition to a bright S2 state and two-photon transition to a lower-lying dark S1 state. We apply ab initio quantum chemistry to distinguish additional diffuse dark singlet states. Building on a systematic implementation of CASSCF and DMRGSCF coupled to strongly-contracted NEVPT2, we report the excitation energies for a series of polyenes from butadiene to C16H18 at optimized S0, S1 and S2 geometries. Ionic/covalent state inversion within each manifold is identified at seven conjugated double bonds, making the Bu- a dark intermediate state at its optimized geometry and the Ag+ the S3 state at the S0 optimized geometry. The relevance of these results to the function of carotenoids in photosynthetic light harvesting is discussed." @default.
- W2777001046 created "2018-01-05" @default.
- W2777001046 creator A5005592576 @default.
- W2777001046 creator A5029838157 @default.
- W2777001046 date "2018-11-01" @default.
- W2777001046 modified "2023-09-26" @default.
- W2777001046 title "The <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.gif overflow=scroll><mml:mrow><mml:msubsup><mml:mrow><mml:mi>A</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> state falls below <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si2.gif overflow=scroll><mml:mrow><mml:mn>3</mml:mn><mml:msubsup><mml:mrow><mml:mi>A</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:…" @default.
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