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A coupled-cluster study of the electron affinity of the oxygen atom

J. Chem. Phys. 96, 9025 (1992); doi:10.1063/1.462260

Issue Date: 15 June 1992

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Douglas L. Strout and Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute, Rice University, Houston, Texas 77251-1892
Despite quantum chemists' best efforts, a highly accurate ab initio prediction of the electron affinity of atomic oxygen has remained elusive. In this study the coupled cluster method including all single, double, and perturbative triple excitations [CCSD(T)] is employed in conjunction with very large uncontracted Gaussian basis sets. A systematic shell-by-shell optimization at this level of theory leads to an optimal 23s26p10d5f3g basis set. Second-order configuration interaction (SOCI) calculations are also carried out and the coupled cluster results are found to be in good agreement with them. Our best theoretical prediction (1.415 eV) is 0.047 eV smaller than the experimental result but still marks a substantial improvement over previous high-quality calculations. The potential sources of error in our predictions are discussed. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 17 January 1992; accepted 13 March 1992
Permalink: http://link.aip.org/link/?JCPSA6/96/9025/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.-d
    Electronic structure of atoms and molecules: theory Specific calculations and results
  • YEAR: 1992

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0021-9606 (print)   1089-7690 (online)
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