Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
- Molecular Science Software Group Theory, Modeling, and Simulation Molecular Science Research Center Pacific Northwest Laboratory Richland, Washington 99352 (United States)
- Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
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.
- DOE Contract Number:
- W-31-109-ENG-38; AC06-76RL01830
- OSTI ID:
- 7105681
- Journal Information:
- Journal of Chemical Physics; (United States), Vol. 96:9; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ATOMS
AFFINITY
BORON
CARBON
FLUORINE
HYDROGEN
OXYGEN
ACCURACY
ANIONS
CONFIGURATION INTERACTION
COUPLING
MOLECULES
WAVE FUNCTIONS
CHARGED PARTICLES
ELEMENTS
FUNCTIONS
HALOGENS
IONS
NONMETALS
SEMIMETALS
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)