Time-dependent density-functional theory for multicomponent systems

Li, Tiecheng; Tong, Peiqing

doi:10.1103/physreva.34.529

Cited by 50 publications

(37 citation statements)

References 9 publications

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“…Excited state optimizations and properties were computed via linear-response time-dependent (TD-) DFT. 32,33 The calculated IR spectra ( Figure 1e) show good agreement with the experimental spectra (Figure 1a−c). Two major peaks (1635 and 1653 cm −1 ) appear for S 0,min Keto and match the ground state FTIR spectra.…”

supporting

confidence: 70%

Solvent Mediated Excited State Proton Transfer in Indigo Carmine

Roy

Shee

Arsenault

et al. 2020

J. Phys. Chem. Lett.

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Excited state proton transfer (ESPT) is thought to be responsible for the photostability of biological molecules, including DNA and proteins, and natural dyes such as indigo. However, the mechanistic role of the solvent interaction in driving ESPT is not well understood. Here, the electronic excited state deactivation dynamics of indigo carmine (InC) is mapped by visible pump−infrared probe and two-dimensional electronic−vibrational (2DEV) spectroscopy and complemented by electronic structure calculations. The observed dynamics reveal notable differences between InC in a protic solvent, D 2 O, and an aprotic solvent, deuterated dimethyl sulfoxide (dDMSO). Notably, an acceleration in the excited state decay is observed in D 2 O (<10 ps) compared to dDMSO (130 ps). Our data reveals clear evidence for ESPT in D 2 O accompanied by a significant change in dipole moment, which is found not to occur in dDMSO. We conclude that the ability of protic solvents to form intermolecular H-bonds with InC enables ESPT, which facilitates a rapid nonradiative S 1 → S 0 transition via the monoenol intermediate.

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supporting

confidence: 70%

Solvent Mediated Excited State Proton Transfer in Indigo Carmine

Roy

Shee

Arsenault

et al. 2020

J. Phys. Chem. Lett.

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“…Those include spin-polarized systems [44], multicomponent systems [45], time-dependent ensembles [46,47], external vector potentials [43,48] as well as superconducting systems [49].…”

Section: (T) = E-w(t)w[n](t)mentioning

confidence: 99%

Density Functional Theory of Time-Dependent Systems

1995

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“…The multicomponent Kohn-Sham ansatz has been developed by Sander et al (1973), Kalia and Vashishta (1978), Wiinsche et aI. The time-dependent verSIOn has been advanced by L1 and Tong (1986). The time-dependent verSIOn has been advanced by L1 and Tong (1986).…”

Section: Multicomponent Systemsmentioning

confidence: 99%