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• W2027463327 endingPage "1058" @default.
• W2027463327 startingPage "1053" @default.
• W2027463327 abstract "Quinones are versatile biological electron acceptors and mobile electron carriers in redox processes. We present the first ab initio calculations of the width of the (2)A(u) shape resonance in the para-benzoquinone anion, the simplest member of the quinone family. This resonance state located at 2.5 eV above the ground state of the anion is believed to be a gateway state for electron attachment in redox processes involving quinones. We employ the equation-of-motion coupled-cluster method for electron affinity augmented by a complex-absorbing potential (CAP-EOM-EA-CCSD) to calculate the resonance position and width. The calculated width, 0.013 eV, is in excellent agreement with the width of the resonant peak in the photodetachment spectrum, thus supporting the assignment of the band to resonance excitation to the autodetaching (2)A(u) state. The methodological aspects of CAP-EOM-EA-CCSD calculations of resonances positions and widths in medium-sized molecules, such as basis set and CAP box size effects, are also discussed." @default.
• W2027463327 created "2016-06-24" @default.
• W2027463327 creator A5025117389 @default.
• W2027463327 creator A5056317665 @default.
• W2027463327 date "2015-03-10" @default.
• W2027463327 modified "2023-09-23" @default.
• W2027463327 title "First-Principles Calculations of the Energy and Width of the ²A_u Shape Resonance in <i>p</i>-Benzoquinone: A Gateway State for Electron Transfer" @default.
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• W2027463327 doi "https://doi.org/10.1021/acs.jpclett.5b00207" @default.
• W2027463327 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26262869" @default.
• W2027463327 hasPublicationYear "2015" @default.
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