Femtosecond spectroscopy of ultrafast nonadiabatic excited-state dynamics on the basis of ab initio potential-energy surfaces: the S2 state of pyrazine

1993 ◽  
Vol 97 (48) ◽  
pp. 12466-12472 ◽  
Author(s):  
Gerhard Stock ◽  
Wolfgang Domcke
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Femtosecond Spectroscopy ◽  
Excited State Dynamics ◽  
S2 State ◽  
Energy Surfaces

scholarly journals Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry

2020 ◽  
Vol 153 (9) ◽  
pp. 094116 ◽  
Author(s):  
Johannes Flick ◽  
Prineha Narang
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Ground‐ and lower excited‐state discrete ab initio electronic potential‐energy surfaces for doublet HeH2+a)

1979 ◽  
Vol 70 (6) ◽  
pp. 2748-2769 ◽  
Author(s):  
Donald R. McLaughlinb) ◽  
Donald L. Thompson
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Lower Excited State ◽  
Energy Surfaces ◽  
Electronic Potential

Potential energy surfaces and approximate kinetic model for the excited state dynamics of Pigment Yellow 101

2014 ◽  
Vol 1040-1041 ◽  
pp. 177-185 ◽  
Author(s):  
Katharyn Fletcher ◽  
Andreas Dreuw ◽  
Shirin Faraji
Keyword(s):  
Excited State ◽  
Kinetic Model ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Excited State Dynamics ◽  
Energy Surfaces

Excited-state deactivation in 8-oxo-deoxyguanosine: comparison between anionic and neutral forms

2016 ◽  
Vol 18 (2) ◽  
pp. 947-955 ◽  
Author(s):  
Deniz Tuna ◽  
Wolfgang Domcke
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Proton Transfer ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Anionic Form ◽  
Excited State Proton Transfer ◽  
State Potential ◽  
Energy Surfaces ◽  
Deactivation Mechanism

Ab initio explorations of excited-state potential-energy surfaces show that a radiationless deactivation mechanism via intramolecular excited-state proton transfer is available in neutral 8-oxo-deoxyguanosine, whereas it is not available in the anionic form.

Ab initio studies of dissociation pathways on the ground- and excited-state potential energy surfaces for HFCO

2001 ◽  
Vol 115 (12) ◽  
pp. 5411-5417 ◽  
Author(s):  
Wei-Hai Fang ◽  
Ruo-Zhuang Liu
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
State Potential ◽  
Energy Surfaces

Theoretical study of ground and excited state potential energy surfaces for the Ca + -H 2 complex

2000 ◽  
Vol 98 (7) ◽  
pp. 419-427 ◽  
Author(s):  
E. Czuchaj, M. Krosnicki, H. Stoll
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Study ◽  
State Potential ◽  
Energy Surfaces

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

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