Degenerate conical intersections: The interaction between the 3 2A′ and 4 2A′ electronic states of C2H as a case study

2001 ◽  
Vol 114 (12) ◽  
pp. 5109-5112 ◽  
Author(s):  
A. M. Mebel ◽  
M. Baer ◽  
S. H. Lin
Keyword(s):  
Electronic States ◽  
Conical Intersections

Intralines of Quasi-Conical Intersections on Torsion Planes: Methylamine as a Case Study

2009 ◽  
Vol 113 (24) ◽  
pp. 6756-6762 ◽  
Author(s):  
C. Levi ◽  
G. J. Halász ◽  
Á. Vibók ◽  
I. Bar ◽  
Y. Zeiri ◽  
...  
Keyword(s):  
Conical Intersections

Photodissociation pathways and conical intersections in the low‐lying electronic states of SiH+2

1994 ◽  
Vol 101 (12) ◽  
pp. 10576-10601 ◽  
Author(s):  
Steve P. Mort ◽  
Neville A. Jennings ◽  
Gabriel G. Balint‐Kurti ◽  
David M. Hirst
Keyword(s):  
Electronic States ◽  
Conical Intersections

scholarly journals Topological Effects in Vibronically Coupled Degenerate Electronic States: A Case Study on Nitrate and Benzene Radical Cation

ACS Omega ◽  
2018 ◽  
Vol 3 (10) ◽  
pp. 12465-12475 ◽  
Author(s):  
Soumya Mukherjee ◽  
Bijit Mukherjee ◽  
Joy Dutta ◽  
Subhankar Sardar ◽  
Satrajit Adhikari
Keyword(s):  
Radical Cation ◽  
Electronic States

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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