CCSD(T) calculations of the electron affinity of the uracil molecule
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F09%3A00332661" target="_blank" >RIV/61388963:_____/09:00332661 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
CCSD(T) calculations of the electron affinity of the uracil molecule
Original language description
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 electronis unbound to the uracil molecule by 15 meV.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
481
Issue of the periodical within the volume
1/3
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
5
Pages from-to
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UT code for WoS article
000270902900024
EID of the result in the Scopus database
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