School of Chemistry - Research Publications

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Electronic spectrum of the propargyl cation (H₂C₃H⁺) tagged with Ne and N₂

Catani, KJ ; Sanelli, JA ; Dryza, V ; Gilka, N ; Taylor, PR ; Bieske, EJ (AMER INST PHYSICS, 2015-11-14)

The Ã(1)A1 ← X̃(1)A1 band system of the propargyl cation (H2C3H(+)) is measured over the 230-270 nm range by photodissociation of mass-selected H2C3H(+)-Ne and H2C3H(+)-N2 complexes in a tandem mass spectrometer. The band origin occurs at 37 618 cm(-1) for H2C3H(+)-Ne and 37 703 cm(-1) for H2C3H(+)-N2. Ground and excited state ab initio calculations for H2C3H(+) using the MCSCF and coupled-cluster (CC) response methods show that the ion has C2v symmetry in the ground X̃(1)A1 and excited Ã(1)A1 states and that the strong vibronic progression with a spacing of 630 cm(-1) is due to the C-C stretch vibrational mode, ν 5.
Gas-phase electronic spectrum of the indole radical cation

Chalyavi, N ; Catani, KJ ; Sanelli, JA ; Dryza, V ; Bieske, EJ (TAYLOR & FRANCIS LTD, 2015-08-18)