Utility of the Sorbie-Murrell functional form in fitting the potential energy surface for the ground and the lowest excited state of triatomic hydrogen (H3)

1987 ◽  
Vol 91 (7) ◽  
pp. 1790-1792 ◽  
Author(s):  
Sukarma. Thareja ◽  
N. Sathyamurthy
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Functional Form ◽  
Energy Surface

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

scholarly journals A new accurate and full dimensional potential energy surface of H5+ based on a triatomics-in-molecules analytic functional form

2010 ◽  
Vol 133 (2) ◽  
pp. 024306 ◽  
Author(s):  
A. Aguado ◽  
P. Barragán ◽  
R. Prosmiti ◽  
G. Delgado-Barrio ◽  
P. Villarreal ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Functional Form ◽  
Energy Surface ◽  
Analytic Functional

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.

Dramatic changes in the excited-state behaviour of the green fluorescent protein chromophore by a strong π-donating group through significantly lowering the excited-state potential energy surface with photoinduced intramolecular charge transfer

2020 ◽  
Vol 22 (4) ◽  
pp. 2424-2428
Author(s):  
Yi-Hui Chen ◽  
Robert Sung ◽  
Kuangsen Sung
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Green Fluorescent Protein ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Fluorescent Protein ◽  
Intramolecular Charge Transfer ◽  
State Potential ◽  
Green Fluorescent

A strong π-donating group like p-NMe2 significantly lowers the S1 excited-state potential energy surface of green fluorescent protein chromophore by photoinduced intramolecular charge transfer, dramatically changing its excited-state behavior.

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