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Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations

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Jonathan C. Rienstra-Kiracofe,^† Gregory S. Tschumper, and Henry F. Schaefer III*

Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602-2525

Sreela Nandi and G. Barney Ellison*

Department of Chemistry and Biochemistry, University of Colorado at Boulder, Boulder, Colorado 80309-0215

Chem. Rev., 2002, 102 (1), pp 231–282

DOI: 10.1021/cr990044u

Publication Date (Web): January 9, 2002

Section:

General Physical Chemistry

I. Introduction and Scope
- A. Definitions of Atomic Electron Affinities
- B. Definitions of Molecular Electron Affinities
II. Experimental Photoelectron Electron Affinities
- A. Historical Background
- B. The Photoeffect
- C. Experimental Methods
- D. Time-of-Flight Negative Ion Photoelectron Spectroscopy
- E. Some Thermochemical Uses of Electron Affinities
- F. Layout of Table 10: Experimental Photoelectron Electron Affinities
III. Theoretical Determination of Electron Affinities
- A. Historical Background1. Theoretical Predictions of Atomic Electron Affinities
2. Theoretical Predictions of Molecular Electron Affinities
- B. Present Status of Theoretical Electron Affinity Predictions
- C. Basis Sets and Theoretical Electron Affinities
- D. Density Functional Theory (DFT) and Electron Affinities
- E. Layout of Tables 8 and 9: Theoretical DFT Electron Affinities
- F. Details of Density Functional Methods Employed in Tables 8 and 9
IV. Discussion and Observations
- A. Statistical Analysis of DFT Results Through Comparisons to Experiment and Other Theoretical Methods
- B. Theoretical EAs for Species with Unknown Experimental EAs
- C. Applicability of DFT to Anions and the Future of DFT EA Predictions
- D. Specific Theoretical Successes
- E. Interesting Problems
1. C2
2. SF6 and SeF6
3. Polycyclic Aromatic Hydrocarbons
4. C4O
V. Conclusions
VI. Acknowledgments
VII. Compilations of Experimental and Theoretical Electron Affinities
- A. Report of Theoretical DFT Electron Affinities, Tables 8 and 9
- B. Review of Experimental Photoelectron Electron Affinities, Table 10
VIII. Supporting Information

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Published In Issue January 09, 2002
Received June 13, 2001

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Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations

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Relation between Electron Scattering Resonances of Isolated NTCDA Molecules and Maxima in the Density of Unoccupied States of Condensed NTCDA Layers

Relation between Electron Scattering Resonances of Isolated NTCDA Molecules and Maxima in the Density of Unoccupied States of Condensed NTCDA Layers

Syntheses and Crystal Structures of the closo-Borate M[B₈H₉] (M = [PPh₄]⁺ and [N(n-Bu₄)]⁺)

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