FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2082019176> ?p ?o ?g. }

• W2082019176 endingPage "10962" @default.
• W2082019176 startingPage "10953" @default.
• W2082019176 abstract "Nonadiabatic quantum molecular dynamics simulations have been performed to simulate the pump-and-probe photoexcitation experiments of the ground state equilibrium solvated electron in methanol carried out by Barbara et al. [Chem. Phys. Lett. 232, 135 (1995)]. We have characterized both the time evolution of the quantum solute, the solvated electron, and the solvation response of the classical methanol bath. The quantum energy gap provides an excellent tool to gain insight into the underlying microscopic details of the solvation process. The solvent response is characterized for both processes by a fast Gaussian component and a biexponential decay. The present results suggest that the residence time of the solvated electron in the first excited state is substantially longer than inferred from the cited experiments. The experimentally observed fast exponential portion of the relaxation more likely corresponds to the adiabatic solvent response than to the lifetime of the excited state electron. By comparing to photoexcitation simulations in water, it is shown that the simulated excited state lifetime is about three times longer in methanol than in water, predicting a less substantial increase than a recent calculation based on nonadiabatic coupling elements alone. Hydrogen-bonding statistical analysis provides interesting additional details about the dynamics. We find that the hydrogen-bonding network is significantly different in the first solvent shell around the electron in ground and first excited states, the distribution around the latter, larger and more diffuse, ion resembling more that of the pure liquid. Transformation of the corresponding hydrogen bonding structures takes place on a 1 ps time scale." @default.
• W2082019176 created "2016-06-24" @default.
• W2082019176 creator A5000410825 @default.
• W2082019176 creator A5022118838 @default.
• W2082019176 creator A5082385469 @default.
• W2082019176 date "1999-06-08" @default.
• W2082019176 modified "2023-09-27" @default.
• W2082019176 title "Nonadiabatic molecular dynamics simulation of photoexcitation experiments for the solvated electron in methanol" @default.
• W2082019176 cites W1964253282 @default.
• W2082019176 cites W1970022823 @default.
• W2082019176 cites W1974146506 @default.
• W2082019176 cites W1983613097 @default.
• W2082019176 cites W1992085139 @default.
• W2082019176 cites W1994505430 @default.
• W2082019176 cites W1994642255 @default.
• W2082019176 cites W1996441837 @default.
• W2082019176 cites W2000035775 @default.
• W2082019176 cites W2000372341 @default.
• W2082019176 cites W2000485602 @default.
• W2082019176 cites W2001179410 @default.
• W2082019176 cites W2006876799 @default.
• W2082019176 cites W2010437421 @default.
• W2082019176 cites W2010743708 @default.
• W2082019176 cites W2013783507 @default.
• W2082019176 cites W2013911886 @default.
• W2082019176 cites W2014063669 @default.
• W2082019176 cites W2016972415 @default.
• W2082019176 cites W2021973309 @default.
• W2082019176 cites W2023194376 @default.
• W2082019176 cites W2026941519 @default.
• W2082019176 cites W2032460714 @default.
• W2082019176 cites W2033103448 @default.
• W2082019176 cites W2036189046 @default.
• W2082019176 cites W2037540578 @default.
• W2082019176 cites W2039153018 @default.
• W2082019176 cites W2040685329 @default.
• W2082019176 cites W2042849936 @default.
• W2082019176 cites W2043979193 @default.
• W2082019176 cites W2044628909 @default.
• W2082019176 cites W2046690056 @default.
• W2082019176 cites W2051940016 @default.
• W2082019176 cites W2053318299 @default.
• W2082019176 cites W2055032509 @default.
• W2082019176 cites W2055768600 @default.
• W2082019176 cites W2058657879 @default.
• W2082019176 cites W2060592839 @default.
• W2082019176 cites W2062208861 @default.
• W2082019176 cites W2062343760 @default.
• W2082019176 cites W2068920655 @default.
• W2082019176 cites W2071012557 @default.
• W2082019176 cites W2072184559 @default.
• W2082019176 cites W2074717392 @default.
• W2082019176 cites W2076572603 @default.
• W2082019176 cites W2076611240 @default.
• W2082019176 cites W2077457660 @default.
• W2082019176 cites W2080846577 @default.
• W2082019176 cites W2083300657 @default.
• W2082019176 cites W2085266326 @default.
• W2082019176 cites W2087660788 @default.
• W2082019176 cites W2087937597 @default.
• W2082019176 cites W2089473019 @default.
• W2082019176 cites W2089529023 @default.
• W2082019176 cites W2090602662 @default.
• W2082019176 cites W2125252982 @default.
• W2082019176 cites W2323178299 @default.
• W2082019176 cites W2327215440 @default.
• W2082019176 cites W2516451731 @default.
• W2082019176 cites W2800685835 @default.
• W2082019176 doi "https://doi.org/10.1063/1.479032" @default.
• W2082019176 hasPublicationYear "1999" @default.
• W2082019176 type Work @default.
• W2082019176 sameAs 2082019176 @default.
• W2082019176 citedByCount "34" @default.
• W2082019176 countsByYear W20820191762015 @default.
• W2082019176 countsByYear W20820191762016 @default.
• W2082019176 countsByYear W20820191762017 @default.
• W2082019176 countsByYear W20820191762018 @default.
• W2082019176 crossrefType "journal-article" @default.
• W2082019176 hasAuthorship W2082019176A5000410825 @default.
• W2082019176 hasAuthorship W2082019176A5022118838 @default.
• W2082019176 hasAuthorship W2082019176A5082385469 @default.
• W2082019176 hasConcept C121332964 @default.
• W2082019176 hasConcept C145148216 @default.
• W2082019176 hasConcept C147120987 @default.
• W2082019176 hasConcept C147597530 @default.
• W2082019176 hasConcept C147789679 @default.
• W2082019176 hasConcept C148093993 @default.
• W2082019176 hasConcept C149823470 @default.
• W2082019176 hasConcept C155220765 @default.
• W2082019176 hasConcept C15744967 @default.
• W2082019176 hasConcept C159467904 @default.
• W2082019176 hasConcept C178790620 @default.
• W2082019176 hasConcept C181500209 @default.
• W2082019176 hasConcept C184651966 @default.
• W2082019176 hasConcept C184779094 @default.
• W2082019176 hasConcept C185592680 @default.
• W2082019176 hasConcept C2776029896 @default.
• W2082019176 hasConcept C41999313 @default.

• next