The effect of microhydration on ionization energies of thymine
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چکیده
منابع مشابه
The effect of microhydration on ionization energies of thymine.
A combined theoretical and experimental study of the effect of microhydration on ionization energies (IEs) of thymine is presented. The experimental IEs are derived from photoionization efficiency curves recorded using tunable synchrotron VUV radiation. The onsets of the PIE curves are 8.85 +/- 0.05, 8.60 +/- 0.05, 8.55 +/- 0.05, and 8.40 +/- 0.05 eV for thymine, thymine mono-, di-, and trihydr...
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The effect of hydration on the vertical ionization energy (VIE) of thymine was characterized using equation-of-motion ionization potential coupled-cluster (EOM-IP-CCSD) and effective fragment potential (EFP) methods. We considered several microsolvated clusters as well as thymine solvated in bulk water. The VIE in bulk water was computed by averaging over solvent-solute configurations obtained ...
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ژورنال
عنوان ژورنال: Faraday Discussions
سال: 2011
ISSN: 1359-6640,1364-5498
DOI: 10.1039/c0fd00002g