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The arsenic clusters Asn (n = 1–5) and their anions: Structures, thermochemistry, and electron affinities by Yi Zhao; Wenguo Xu; Qianshu Li; Yaoming Xie; Henry F. Schaefer III is a Chemistry article available to read on EtoBox.

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## Abstract The molecular structures, electron affinities, and dissociation energies of the As~__n__~/As (__n__ = 1–5) species have been examined using six density functional theory (DFT) methods. The basis set used in this work is of double‐ζ plus polarization quality with additional diffuse __s__‐ and __p__‐type functions, denoted DZP++. These methods have been carefully calibrated (Chem Rev 2002, 102, 231) for the prediction of electron affinities. The geometries are fully optimized with each DFT method independently. Three different types of the neutral‐anion energy separations reported in this work are the adiabatic electron affinity (__EA__~ad~), the vertical electron affinity (__EA__~vert~), and the vertical detachment energy (__VDE__). The first dissociation energies __D__~__e__~(As~__n__−1~‐As) for the neutral As~__n__~ species, as well as those __D__~__e__~(As‐As) and __D__~__e__~ (As~__n__−1~‐As^−^) for the anionic As species, have also been reported. The most reliable adiabatic electron affinities, obtained at the DZP++ BLYP level of theory, are 0.90 (As), 0.74 (As~2~), 1.30 (As~3~), 0.49 (As~4~), and 3.03 eV (As~5~), respectively. These __EA__~ad~ values for As, As~2~,

Who reads The arsenic clusters Asn (n = 1–5) and their anions: Structures, thermochemistry, and electron affinities?

Author

Yi Zhao; Wenguo Xu; Qianshu Li; Yaoming Xie; Henry F. Schaefer III

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2004

Language

EN

Field

Chemistry (Physical Sciences)