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Article
Characterization of the X̃2A1 and ã4A2 electronic states of CH2+
Chemical Physics Letters (2002)
  • Nicole R. Brinkmann
  • Nancy A. Richardson
  • Steven S Wesolowski
  • Yukio Yamaguchi
  • Henry F. Schaefer, III, University of Georgia
Abstract
The X^2 A1 and ã^4A2 electronic states of the methylene cation, CH2+, were investigated using the coupled cluster method with singles, doubles, and perturbatively applied triples [CCSD(T)] with Dunning's correlation consistent polarized valence basis set series (cc-pVXZ, where X=T, Q, and 5), core-valence basis sets (cc-pCVXZ, where X=T and Q), and augmented basis sets (aug-cc-pVXZ, where X=Q and 5). Explicit computation of the full set of triples (CCSDT) was also performed with the cc-pVTZ basis set. The most reliable equilibrium structures of re=1.094A and Θe=140.4° (X^2 A1) and re=1.190A and Θe=77.1° (ã^4 A2) were obtained at the CCSD(T)/aug-cc-pV5Z level. The X^2 A1-ã^4A2  classical energy separation is predicted to be 86.9 kcal/mol (30400cm^-1, 3.77 eV) at the CCSD(T)/cc-pCVQZ level of theory, and the zero-point vibrational energy corrected value is 84.5 kcal/mol (29500cm^-1, 3.66 eV).
Publication Date
February, 2002
DOI
10.1016/S0009-2614(01)01475-0
Citation Information
Nicole R. Brinkmann, Nancy A. Richardson, Steven S Wesolowski, Yukio Yamaguchi, et al.. "Characterization of the X̃2A1 and ã4A2 electronic states of CH2+" Chemical Physics Letters Vol. 352 Iss. 5-6 (2002) p. 505 - 510
Available at: http://works.bepress.com/nancy_richardson/15/