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Issue 5, 2005
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Ab initio electronic structure of thymine anions

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Abstract

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.

Graphical abstract: Ab initio electronic structure of thymine anions

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Publication details

The article was received on 28 Sep 2004, accepted on 06 Dec 2004 and first published on 11 Jan 2005


Article type: Paper
DOI: 10.1039/B415007D
Citation: Phys. Chem. Chem. Phys., 2005,7, 840-845
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    Ab initio electronic structure of thymine anions

    D. Svozil, T. Frigato, Z. Havlas and P. Jungwirth, Phys. Chem. Chem. Phys., 2005, 7, 840
    DOI: 10.1039/B415007D

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