Ab initio MRD CI ground and excited state potential curves for addition of O to H2CCH2 and oxirane formation and decomposition

1990 ◽  
Vol 147 (1) ◽  
pp. 13-18 ◽  
Author(s):  
S. Roszak ◽  
R.J. Buenker ◽  
P.C. Hariharan ◽  
Joyce J. Kaufman
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
State Potential ◽  
Potential Curves

The dispersed fluorescence spectrum of NaAr: Ground and excited state potential curves

1979 ◽  
Vol 71 (3) ◽  
pp. 1283-1291 ◽  
Author(s):  
Joel Tellinghuisen ◽  
Anthony Ragone ◽  
Myung Soo Kim ◽  
Daniel J. Auerbach ◽  
Richard E. Smalley ◽  
...  
Keyword(s):  
Excited State ◽  
Fluorescence Spectrum ◽  
Dispersed Fluorescence ◽  
State Potential ◽  
Potential Curves

Ab initio X10+ground state potential curves of Pb⋯RG dimers (RG = He, Ne, Ar) including spin–orbit effects. Simulation of diffusion coefficients

2014 ◽  
Vol 16 (34) ◽  
pp. 18519 ◽  
Author(s):  
Vladimir Sladek ◽  
Lukáš Bučinský ◽  
Ján Matuška ◽  
Michal Ilčin ◽  
Vladimír Lukeš ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Diffusion Coefficients ◽  
Spin Orbit ◽  
State Potential ◽  
Potential Curves

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.

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