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Negative ion photoelectron spectroscopy confirms the prediction that D carbon trioxide (CO) has a singlet ground state

Chemical Science, ISSN: 2041-6539, Vol: 7, Issue: 2, Page: 1142-1150
2016
  • 18
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  • 14
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Metrics Details

  • Citations
    18
    • Citation Indexes
      18
  • Captures
    14

Article Description

The CO radical anion (CO) has been formed by electrospraying carbonate dianion (CO) into the gas phase. The negative ion photoelectron (NIPE) spectrum of CO shows that, unlike the isoelectronic trimethylenemethane [C(CH)], D carbon trioxide (CO) has a singlet ground state. From the NIPE spectrum, the electron affinity of D singlet CO was, for the first time, directly determined to be EA = 4.06 ± 0.03 eV, and the energy difference between the D singlet and the lowest triplet was measured as ΔE = - 17.8 ± 0.9 kcal mol. B3LYP, CCSD(T), and CASPT2 calculations all find that the two lowest triplet states of CO are very close in energy, a prediction that is confirmed by the relative intensities of the bands in the NIPE spectrum of CO. The 560 cm vibrational progression, seen in the low energy region of the triplet band, enables the identification of the lowest, Jahn-Teller-distorted, triplet state as A, in which both unpaired electrons reside in σ MOs, rather than A, in which one unpaired electron occupies the b σ MO, and the other occupies the b π MO.

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