Theoretical and Experimental Photoelectron Spectroscopy Characterization of the Ground State of Thymine Cation.
J Phys Chem A
; 119(23): 5951-8, 2015 Jun 11.
Article
in En
| MEDLINE
| ID: mdl-25539153
We report on the vibronic structure of the ground state XÌ(2)Aâ³ of the thymine cation, which has been measured using a threshold photoelectron photoion coincidence technique and vacuum ultraviolet synchrotron radiation. The threshold photoelectron spectrum, recorded over â¼0.7 eV above the ionization potential (i.e., covering the whole ground state of the cation) shows rich vibrational structure that has been assigned with the help of calculated anharmonic modes of the ground electronic cation state at the PBE0/aug-cc-pVDZ level of theory. The adiabatic ionization energy has been experimentally determined as AIE = 8.913 ± 0.005 eV, in very good agreement with previous high resolution results. The corresponding theoretical value of AIE = 8.917 eV has been calculated in this work with the explicitly correlated method/basis set (R)CCSD(T)-F12/cc-pVTZ-F12, which validates the theoretical approach and benchmarks its accuracy for future studies of medium-sized biological molecules.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Quantum Theory
/
Thymine
/
Photoelectron Spectroscopy
Language:
En
Journal:
J Phys Chem A
Journal subject:
QUIMICA
Year:
2015
Document type:
Article
Affiliation country:
Tunisia
Country of publication:
United States