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CCSD(T) calculations of the electron affinity of the uracil molecule
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SYSNO ASEP 0332661 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title CCSD(T) calculations of the electron affinity of the uracil molecule Author(s) Dědíková, P. (SK)
Demovič, L. (SK)
Pitoňák, Michal (UOCHB-X)
Neogrady, P. (SK)
Urban, M. (SK)Number of authors 5 Source Title Chemical Physics Letters. - : Elsevier - ISSN 0009-2614
Roč. 481, 1/3 (2009), s. 107-111Number of pages 5 s. Language eng - English Country NL - Netherlands Keywords optimized virtual orbitals ; coupled-cluster theory ; hartree-fock reference Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000270902900024 DOI 10.1016/j.cplett.2009.09.034 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2010
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