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• W2015873630 abstract "The excitation of the v3 = 1 (σg+ C−C stretch) and the v7 = 2 (πg2 C≡C−C bend) modes in the A2Πu electronic state of diacetylene cations results in Renner−Teller (R−T) and Fermi interactions. The 301 and 702 vibronic bands in the A2Πu−X2Πg transition of HC4H+ have been measured with rotational resolution using cavity ringdown spectroscopy in a supersonic slit jet discharge. The analysis yields T00 = 20520.828(4) cm−1, B′ = 0.14047(2) cm−1, and A′ = −17.95(1) cm−1 for the v3 = 1 and T00 = 20573.659(4) cm−1, B′ = 0.14018(3) cm−1, and A′ = −11.55(1) cm−1 for the v7 = 2 level in the A2Πu electronic state. A vibronic analysis has been carried out taking into consideration the R−T, spin−orbit, and Fermi resonance interactions between the ν3 and ν7 modes. The levels are fitted to the eigenvalues of an appropriate Hamiltonian matrix. This yields the vibrational frequencies ω3′ = 811.8 cm−1 and ω7′ = 403.2 cm−1, Renner parameter ε7′ = 0.065, Fermi coefficients W1′ = 10.3 cm−1 and W2′ = 5.1 cm−1, and spin−orbit interaction constant ASO′ = −31.1 cm−1. A corresponding R−T analysis has been carried out for the X2Πg ground state of HC4H+ using data available in the literature [Callomon, J. H.Can. J. Phys. 1956, 34, 1046]. This gives ω3′′ = 956.2 cm−1, ω7′′ = 435.4 cm−1, ε7′′ = 0.028, W1′′ = 7.2 cm−1, W2′′ = 10.9 cm−1, and ASO′′ = −33.3 cm−1." @default.
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• W2015873630 date "2011-04-14" @default.
• W2015873630 modified "2023-09-27" @default.
• W2015873630 title "Renner−Teller and Fermi Resonance Interactions for the v₃ = 1 and v₇ = 2 Vibronic Levels in the A²Π_u and X²Π_g Electronic States of HC₄H⁺" @default.
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• W2015873630 doi "https://doi.org/10.1021/jp110564q" @default.
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