Ab initio electronic structure of thymine anions.
Dipole-bound and valence-bound anions of thymine were characterised by means of state-of-the-art ab initio calculations. The dipole-bound anion of thymine is both vertically and adiabatically stable with adiabatic electron affinity of 51 meV. The valence-bound anion is also adiabatically stable, albeit only marginally. Its vertical stability of 501 meV is, however, higher than that of the dipole-bound anion. All these values agree well with experimental findings.
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Center for Complex Molecular Systems and Biomolecules, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
Daniel
D
Svozil
Tomaso
T
Frigato
Zdenek
Z
Havlas
Pavel
P
Jungwirth
D000838:Anions / Q000737:chemistry; D003198:Computer Simulation; D004583:Electrons; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory; D013941:Thymine / Q000737:chemistry*
D000838:Anions; D013941:Thymine