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CCSD(T) calculations of the electron affinity of the uracil molecule
- 1.0332661 - ÚOCHB 2010 RIV NL eng J - Článek v odborném periodiku
Dědíková, P. - Demovič, L. - Pitoňák, Michal - Neogrady, P. - Urban, M.
CCSD(T) calculations of the electron affinity of the uracil molecule.
Chemical Physics Letters. Roč. 481, 1/3 (2009), s. 107-111. ISSN 0009-2614. E-ISSN 1873-4448
Grant CEP: GA MŠMT LC512
Grant ostatní: SRDA(SK) APVV-20-018405; SRDA(SK) LPP-0110-07; VEGA(SK) G-09-126-00
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: optimized virtual orbitals * coupled-cluster theory * hartree-fock reference
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.291, rok: 2009
The adiabatic electron affinity (AEA) and the vertical detachment energy (VDE) of the p* valence-type uracil anion is calculated by the ROHF CCSD(T) method using the optimized virtual orbital space (OVOS). Truncation of the original space of virtual orbitals allows calculations of the uracil anion with basis sets up to aug-cc-pVQZ, which would be prohibitively demanding by using traditional methods. Spin adaptation of the CC amplitudes reduces AEA by 30 meV. Our results indicate that the extra electron is unbound to the uracil molecule by 15 meV.
Trvalý link: http://hdl.handle.net/11104/0005550
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