The electron affinities of C{sub 3}O and C{sub 4}O
The authors predict the adiabatic electron affinities of C{sub 3}O and C{sub 4}O based on electronic structure calculations, using a large triple-{zeta} basis set with polarization and diffuse functions (TZ2Pf+diff) with the SCF, CCSD, and CCSD(T) methods as well as with the aug-cc-pVDZ and aug-cc-pVTZ basis sets. The results imply electron affinities for C{sub 3}O and C{sub 4}O; EA(C{sub 3}O) = 0.93 eV {+-} 0.10 and EA(C{sub 4}O) = 2.99 {+-} 0.10. The EA(C{sub 3}O) is 0.41 eV lower than the experimental value of 1.34 {+-} 0.15 eV, while the EA(C{sub 4}O) is 0.94 eV higher than the experimental value of 2.05 {+-} 0.15 eV. Optimized geometries for all species at each level of theory are given, and harmonic vibrational frequencies are reported at the SCF/TZ2Pf+diff and CCSD/aug-cc-pVDZ levels.
- Research Organization:
- Univ. of Georgia, Athens, GA (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FG02-97ER14748; FG02-87ER13695
- OSTI ID:
- 20026887
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 104, Issue 11; Other Information: PBD: 23 Mar 2000; ISSN 1089-5639
- Country of Publication:
- United States
- Language:
- English
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