CCSD(T) calculations of the electron affinity of the uracil molecule

0332661 - ÚOCHB 2010 RIV NL eng J - Journal Article
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
R&D Projects: GA MŠMT LC512
Grant - others:SRDA(SK) APVV-20-018405; SRDA(SK) LPP-0110-07; VEGA(SK) G-09-126-00
Institutional research plan: CEZ:AV0Z40550506
Keywords : optimized virtual orbitals * coupled-cluster theory * hartree-fock reference
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.291, year: 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.
Permanent Link: http://hdl.handle.net/11104/0005550