Ultrafast Processes and Transitionstate Spectroscopy

Lin, S. H.; Fain, Benjamin; Hamer, N.D.

doi:10.1002/9780470141281.ch2

Cited by 31 publications

(2 citation statements)

References 132 publications

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“…The present work is organized as follows: the theoretical treatment on the basis of the perturbative density operator method [33,34] and the transient linear susceptibility theory [35][36][37] are briefly described in Section 2. The calculated FDSs are presented and compared with experimental spectra in Section 3.…”

Section: Introductionmentioning

confidence: 99%

Theoretical analysis of femtosecond fluorescence depletion spectra and vibrational relaxations of dye oxazine 750 and rhodamine 700 molecules in acetone solution

Dong

Niu

Cong

2006

Int J of Quantum Chemistry

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ABSTRACT:The fluorescence depletion spectra of oxazine 750 (OX750) and rhodamine 700 (LD700) molecules in acetone solution are calculated using the perturbative density operator method and the transient linear susceptibility theory. The calculated fluorescence depletion spectra of the dye OX750 and LD700 molecules agree well with the experimental results reported by Liu et al. The calculated decay time of the fluorescence depletion spectra due to the vibrational relaxation ranges from 300 to 450 fs, and the decay time resulting from the solvation effect is a few tens of picoseconds. The calculated vibrational relaxation rates are 4.3 and 4.9 ps Ϫ1 for the OX750 and LD700 molecules, respectively. The effects of temperature and probe pulse parameters on the fluorescence depletion spectra are also discussed.

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Section: Introductionmentioning

confidence: 99%

Theoretical analysis of femtosecond fluorescence depletion spectra and vibrational relaxations of dye oxazine 750 and rhodamine 700 molecules in acetone solution

Dong

Niu

Cong

2006

Int J of Quantum Chemistry

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“…As an example, electron transfer from an initial state i (D−A) to a finial state f (DA−) is taken. The FGR rate is given by [ 31,43–47 ] (ħ ≡ 1)

\begin{matrix} k ((), normalΔ G) goodbreak= E_{if}^{2} \int_{- \infty}^{\infty} italicdt e^{- i normalΔ italicGt} C_{if} ((), t) . \end{matrix}

…”

Section: Calculation Methodsmentioning

confidence: 99%

Photo‐induced energy and charge transfer dynamics in Y6 dimers

Lian

Zhao

2022

J Chinese Chemical Soc

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Y6 (BTP‐4F) is one of the novel non‐fullerene acceptors and its photo‐physics significantly affects the efficiency of organic solar cells. Here, the photo‐induced energy and charge transfer (CT) dynamics in four typical dimers (Y, C, S1, and S2)‐TYPE from Y6 films are revealed by combining electronic structure theory calculations, rate theories, and quantum dynamics simulations. The rate theories show that in ground‐state CT processes the Y‐TYPE is bipolar with the largest rate among all dimers, and in excitation energy transfer the triplet rates are about 105 smaller than the singlet ones, however, the singlet rates can reach 1013s−1, which may lead to the rate theories invalid. The stochastic Schrödinger equation based on the diabatic Hamiltonian is thus adopted to reveal excited‐state dynamics. The results show that three of the four dimers are H‐aggregate except for S1‐TYPE with J‐aggregate property. However, these J/H‐aggregate properties are excited‐state dependent, for instance, the Y‐TYPE becomes J‐aggregate in the second excited‐state. Furthermore, CT states are strongly mixed with the first two excited states, which can dramatically impact the energy transfer. Indeed, the dynamic simulations clarify that the excited‐state energy relaxation mediated by CT states can be performed in the first 20 fs, and the CT‐state population is even non‐negligible in the quasi‐stationary distribution.

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Photodissociation Dynamics

Schinke¹

1998

Encyclopedia of Computational Chemistry

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Ultrafast Processes and Transitionstate Spectroscopy

Cited by 31 publications

References 132 publications

Theoretical analysis of femtosecond fluorescence depletion spectra and vibrational relaxations of dye oxazine 750 and rhodamine 700 molecules in acetone solution

Theoretical analysis of femtosecond fluorescence depletion spectra and vibrational relaxations of dye oxazine 750 and rhodamine 700 molecules in acetone solution

Photo‐induced energy and charge transfer dynamics in Y6 dimers

Photodissociation Dynamics

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