Quantum chemical analysis of the excited state dynamics of hydrated electrons

P. O.J. Scherer; Sighart F. Fischer

doi:10.1016/j.cplett.2006.02.012

Quantum chemical analysis of the excited state dynamics of hydrated electrons

P. O.J. Scherer, Sighart F. Fischer

Chair of Theoretical Biophysics - Biomolecular Dynamics

Technical University of Munich

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

Quantum calculations are performed for an anion water cluster representing the first hydration shell of the solvated electron in solution. The absorption spectra from the ground state, the instant excited states and the relaxed excited states are calculated including CI-SD interactions. Analytic expressions for the nonadiabatic relaxation are presented. It is shown that the 50 fs dynamics recently observed after s → p excitation is best accounted for if it is identified with the internal conversion, preceded by an adiabatic relaxation within the excited p state. In addition, transient absorptions found in the infrared are qualitatively reproduced by these calculations.

Original language	English
Pages (from-to)	427-432
Number of pages	6
Journal	Chemical Physics Letters
Volume	421
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2006.02.012
State	Published - 15 Apr 2006

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10.1016/j.cplett.2006.02.012

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@article{87b0d5aca68a4404a77722accd6a71e1,

title = "Quantum chemical analysis of the excited state dynamics of hydrated electrons",

abstract = "Quantum calculations are performed for an anion water cluster representing the first hydration shell of the solvated electron in solution. The absorption spectra from the ground state, the instant excited states and the relaxed excited states are calculated including CI-SD interactions. Analytic expressions for the nonadiabatic relaxation are presented. It is shown that the 50 fs dynamics recently observed after s → p excitation is best accounted for if it is identified with the internal conversion, preceded by an adiabatic relaxation within the excited p state. In addition, transient absorptions found in the infrared are qualitatively reproduced by these calculations.",

author = "Scherer, \{P. O.J.\} and Fischer, \{Sighart F.\}",

note = "Funding Information: The authors like to thank A. Laubereau, A. Thaller, A.A. Zharikov and W. Dietz for fruitful discussions. The work has been supported by the DFG (SFB533). ",

year = "2006",

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doi = "10.1016/j.cplett.2006.02.012",

language = "English",

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journal = "Chemical Physics Letters",

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T1 - Quantum chemical analysis of the excited state dynamics of hydrated electrons

AU - Scherer, P. O.J.

AU - Fischer, Sighart F.

N1 - Funding Information: The authors like to thank A. Laubereau, A. Thaller, A.A. Zharikov and W. Dietz for fruitful discussions. The work has been supported by the DFG (SFB533).

PY - 2006/4/15

Y1 - 2006/4/15

N2 - Quantum calculations are performed for an anion water cluster representing the first hydration shell of the solvated electron in solution. The absorption spectra from the ground state, the instant excited states and the relaxed excited states are calculated including CI-SD interactions. Analytic expressions for the nonadiabatic relaxation are presented. It is shown that the 50 fs dynamics recently observed after s → p excitation is best accounted for if it is identified with the internal conversion, preceded by an adiabatic relaxation within the excited p state. In addition, transient absorptions found in the infrared are qualitatively reproduced by these calculations.

AB - Quantum calculations are performed for an anion water cluster representing the first hydration shell of the solvated electron in solution. The absorption spectra from the ground state, the instant excited states and the relaxed excited states are calculated including CI-SD interactions. Analytic expressions for the nonadiabatic relaxation are presented. It is shown that the 50 fs dynamics recently observed after s → p excitation is best accounted for if it is identified with the internal conversion, preceded by an adiabatic relaxation within the excited p state. In addition, transient absorptions found in the infrared are qualitatively reproduced by these calculations.

UR - https://www.scopus.com/pages/publications/33645849218

U2 - 10.1016/j.cplett.2006.02.012

DO - 10.1016/j.cplett.2006.02.012

M3 - Article

AN - SCOPUS:33645849218

SN - 0009-2614

VL - 421

SP - 427

EP - 432

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Quantum chemical analysis of the excited state dynamics of hydrated electrons

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