Quantum-chemical and experimental kinetical investigation of the porphyrin diacids: role of the counterions in non-radiative deactivation of the excited electronic states

2004 ◽  
Vol 389 (4-6) ◽  
pp. 352-358 ◽  
Author(s):  
I.V. Avilov ◽  
A.Yu. Panarin ◽  
V.S. Chirvony
Keyword(s):  
Quantum Chemical ◽  
Electronic States ◽  
Excited Electronic States

The role of the excited electronic states in the C++H2O reaction

2008 ◽  
Vol 128 (14) ◽  
pp. 144310 ◽  
Author(s):  
Jesús R. Flores ◽  
Adán B. González
Keyword(s):  
Electronic States ◽  
Excited Electronic States

scholarly journals Role of excited electronic states in the high-pressure amorphization of benzene

2008 ◽  
Vol 105 (22) ◽  
pp. 7658-7663 ◽  
Author(s):  
M. Citroni ◽  
R. Bini ◽  
P. Foggi ◽  
V. Schettino
Keyword(s):  
High Pressure ◽  
Electronic States ◽  
Excited Electronic States

Low-energy excited states of divanadium: a matrix isolation and MRCI study

2016 ◽  
Vol 18 (21) ◽  
pp. 14667-14677 ◽  
Author(s):  
Olaf Hübner ◽  
Hans-Jörg Himmel
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Configuration Interaction ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Electronic States ◽  
Low Energy ◽  
Excited Electronic States ◽  
Complete Active Space ◽  
Self Consistent

The ground and excited electronic states of the vanadium dimer (V2) have been studied using Ne matrix isolation experiments and quantum chemical calculations (multireference configuration interaction based on complete active space self-consistent orbitals).

The role of pyrimidine nucleobase excimers in DNA photophysics and photoreactivity

2009 ◽  
Vol 81 (9) ◽  
pp. 1695-1705 ◽  
Author(s):  
Israel González-Ramírez ◽  
Teresa Climent ◽  
Juan José Serrano-Pérez ◽  
Remedios González-Luque ◽  
Manuela Merchán ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Electronic States ◽  
Conical Intersections ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Dna Nucleobases ◽  
Surface Crossings

Quantum chemical studies using the accurate CASPT2//CASSCF procedure show that π-stacked interactions in biochromophores such as pyrimidine (Pyr) DNA/RNA nucleobases pairs yield excimer-like situations which behave as precursors of processes like charge transfer (CT) or photoreactivity and are the source of the emissive properties in DNA. Examples are the CT between adjacent DNA nucleobases in a strand of oligonucleotides and the photodimerization taking place in cytosine (C) pairs leading to cyclobutanecytosine (CBC) mutants. These processes take place through nonadiabatic photochemical mechanisms whose evolution is determined by the presence and accessibility of conical intersections (CIs) and other surface crossings between different electronic states.

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