Spectroscopic Determination of the Vibrational Potential Energy Surface and Conformation of 1,3-Benzodioxole in Its S1(π,π*) Excited State. The Effect of the Electronic Excitation on the Anomeric Effect

2000 ◽  
Vol 122 (11) ◽  
pp. 2628-2634 ◽  
Author(s):  
Jaan Laane ◽  
Eugene Bondoc ◽  
Sachie Sakurai ◽  
Kevin Morris ◽  
Niklas Meinander ◽  
...  
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Electronic Excitation ◽  
Spectroscopic Determination ◽  
Anomeric Effect

Spectroscopic determination of the water dimer intermolecular potential-energy surface

2002 ◽  
Vol 116 (23) ◽  
pp. 10148-10163 ◽  
Author(s):  
N. Goldman ◽  
R. S. Fellers ◽  
M. G. Brown ◽  
L. B. Braly ◽  
C. J. Keoshian ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Water Dimer ◽  
Spectroscopic Determination ◽  
Intermolecular Potential

scholarly journals Ultrafast Evolution of the Excited-State Potential Energy Surface ofTiO2Single Crystals Induced by Carrier Cooling

2013 ◽  
Vol 110 (6) ◽  
Author(s):  
Elisabeth M. Bothschafter ◽  
Alexander Paarmann ◽  
Eeuwe S. Zijlstra ◽  
Nicholas Karpowicz ◽  
Martin E. Garcia ◽  
...  
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
State Potential

scholarly journals Mapping the Excited-State Potential Energy Surface of a Photomolecular Motor

2018 ◽  
Vol 130 (21) ◽  
pp. 6311-6315 ◽  
Author(s):  
Christopher R. Hall ◽  
Wesley R. Browne ◽  
Ben L. Feringa ◽  
Stephen R. Meech
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
State Potential

Ab initio determination of the CN–NH3 capture potential energy surface

1999 ◽  
Vol 241 (1) ◽  
pp. 29-42 ◽  
Author(s):  
Alexandre Faure ◽  
Claire Rist ◽  
Pierre Valiron
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface

Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wires

2016 ◽  
Vol 195 ◽  
pp. 237-251 ◽  
Author(s):  
Rafał Szabla ◽  
Robert W. Góra ◽  
Mikołaj Janicki ◽  
Jiří Šponer
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Energy Surface ◽  
Water Molecules ◽  
Dynamics Simulations

Photochemically created πσ* states were classified among the most prominent factors determining the ultrafast radiationless deactivation and photostability of many biomolecular building blocks. In the past two decades, the gas phase photochemistry of πσ* excitations was extensively investigated and was attributed to N–H and O–H bond fission processes. However, complete understanding of the complex photorelaxation pathways of πσ* states in the aqueous environment was very challenging, owing to the direct participation of solvent molecules in the excited-state deactivation. Here, we present non-adiabatic molecular dynamics simulations and potential energy surface calculations of the photoexcited imidazole–(H2O)5 cluster using the algebraic diagrammatic construction method to the second-order [ADC(2)]. We show that electron driven proton transfer (EDPT) along a wire of at least two water molecules may lead to the formation of a πσ*/S0 state crossing, similarly to what we suggested for 2-aminooxazole. We expand on our previous findings by direct comparison of the imidazole–(H2O)5 cluster to non-adiabatic molecular dynamics simulations of imidazole in the gas phase, which reveal that the presence of water molecules extends the overall excited-state lifetime of the chromophore. To embed the results in a biological context, we provide calculations of potential energy surface cuts for the analogous photorelaxation mechanism present in adenine, which contains an imidazole ring in its structure.

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