A study of FeCO+ with correlated wavefunctions

Kurt R. Glaesemann, Mark S. Gordon, Haruyuki Nakano

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33 Citations (Scopus)

Abstract

A study of FeCO+ and Fe+ using both the second-order multi- configurational quasi-degenerate perturbation theory (MC-QDPT2) method and the coupled cluster theory with single and double replacements (augmented by perturbative triples) [CCSD(T)] method are presented. An all-electron triple- ζ valence plus polarization basis set was used in all calculations. The equilibrium CCSD(T) geometry of FeCO+ is found to be linear (4Σ-) with a Fe+ to CO distance of 1.905 Å and a CO bond distance of 1.133 Å. The dissociation energy D(0) of 4Σ- FeCO(+) to 6D Fe+ and 1Σ+ CO is predicted to be 28.8 kcal mol-1, which is within the experimental range. Excited state properties including potential energy surfaces and De are predicted for the low lying sextet and quartet states of FeCO+. The first excited state is predicted to be hA with a D(e) of 17.6 kcal mol-1. The lowest sextet state is predicted to be 6Δ with a D(0) of 12.3 kcal mol- 1. Several examples of pathological behavior at many levels of theory have been discovered and are discussed.

Original languageEnglish
Pages (from-to)967-975
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume1
Issue number6
DOIs
Publication statusPublished - Mar 15 1999
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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