Skip common site navigation and headers
United States Environmental Protection Agency
Exposure Research
Begin Hierarchical Links EPA Home > Research & Development > Exposure Research > Publications/Presentations > End Hierarchical Links

 

Calculation of Electron Affinities of Polycyclic Aromatic Hydrocarbons and Sovation Energies of Their Anions

spacer
spacer
Abstract:Electron affinities (EAs) and free energies for electron attachment have been calculated for 42 polynuclear aromatic hydrocarbons and related molecules by a variety of theoretical models, including Koopmans' theorem methods and the L1E method from differences in energy between the neutral hydrocarbon and radical anion. Standard errors from linear regressions between theoretical and experimental free energies are about 0.09 eV for the L1E method using density functional theory (DFT) methods, B3L YP/6-311 G(d,p) and B3L YP/6- 31 +G(d,p). With the Hartree-Fock and MP2 methods, spin contamination is a problem, and Electron affinities (EAs) and free energies for electron attachment have been calculated for 42 polynuclear aromatic hydrocarbons and related molecules by a variety of theoretical models, including Koopmans' theorem methods and the L1E method from differences in energy between the neutral hydrocarbon and radical anion. Standard errors from linear regressions between theoretical and experimental free energies are about 0.09 eV for the L1E method using density functional theory (DFT) methods, B3L YP/6-311 G(d,p) and B3L YP/6- 31 +G(d,p). With the Hartree-Fock and MP2 methods, spin contamination is a problem, and larger standard errors of 0.14 eV or more are found, even with correction for the quartet spin state contamination by the PMP2 spin-projection methods.
spacer
Citation:Betowski, L. D., M. Enlow, L. A. Riddick, and D. H. Aue. Calculation of Electron Affinities of Polycyclic Aromatic Hydrocarbons and Sovation Energies of Their Anions. JOURNAL OF PHYSICAL CHEMISTRY A. American Chemical Society, Washington, DC, 110(47):12927-12946, (2006).
spacer
spacer
Contact: Chris Siebert - (702) 798-2234 or siebert.christopher@epa.gov
spacer
Division: Environmental Sciences Division
spacer
Branch: Environmental Chemistry Branch
spacer
Product Type: Journal
spacer
Published: 12/04/2006
spacer
Downloads:
spacer
Bullet Item Calculation of Electron Affinities of Polycyclic Aromatic Hydrocarbons and Sovation Energies of Their Anions
spacer
spacer
Related Entries:
spacer
Bullet Item Advances in Sampling, Separation, Detection and Identification That Address Unmet Needs of Oswer and the Regions
spacer Relationship Reason:   A Project of the Product
spacer
spacer
spacer

 

ORD Home | Search EPA | Search NERL | Search EIMS | Contacts | Help

 
Begin Site Footer

EPA Home | Privacy and Security Notice | Contact Us

Last Updated on Monday, October 22, 2007
URL: http://cfpub.epa.gov