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Franck–Condon overlap integrals between the 3ssigma 3Pig Rydberg and the 1 3Pig valence states of O2
The (2+1) resonance-enhanced multiphoton ionization spectrum of the 3s 3g3 - g" align="middle"/> transitions in O2 shows diffuse structure for the 0–0, 1–0, 3–0, and 4–0 vibrat...
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Trends in inversion barriers. I. Group-15 hydrides
Inversion barriers for the group-15 hydrides NH3, PH3, AsH3, SbH3 and BiH3 have been studied using ab initio self-consistent-field methods including electron correlation and relativistic effects. A mo...

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

J. Chem. Phys. 96, 6796 (1992); doi:10.1063/1.462569

Issue Date: 1 May 1992

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Rick A. Kendall and Thom H. Dunning, Jr.
Molecular Science Software Group; Theory, Modeling, and Simulation; Molecular Science Research Center; Pacific Northwest Laboratory; Richland, Washington 99352

Robert J. Harrison
Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness). This procedure involves the use of the recently proposed correlation-consistent basis sets augmented with functions to describe the more diffuse character of the atomic anion coupled with a straightforward, uniform expansion of the reference space for multireference singles and doubles configuration-interaction (MRSD-CI) calculations. Comparison with previous results and with corresponding full CI calculations are given. The most accurate EAs obtained from the MRSD-CI calculations are (with experimental values in parentheses) hydrogen 0.740 eV (0.754), boron 0.258 (0.277), carbon 1.245 (1.263), oxygen 1.384 (1.461), and fluorine 3.337 (3.401). The EAs obtained from the MR-SDCI calculations differ by less than 0.03 eV from those predicted by the full CI calculations. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 15 November 1991; accepted 14 January 1992
Permalink: http://link.aip.org/link/?JCPSA6/96/6796/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1992

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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