Electronic spectrum of the propargyl cation (H2C3H ) tagged with Ne and N-2
Katherine J Catani, Julian A Sanelli, Viktoras Dryza, Natalie Gilka, Peter R Taylor, Evan J Bieske
JOURNAL OF CHEMICAL PHYSICS | AMER INST PHYSICS | Published : 2015
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.
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Awarded by Australian Research Council
This research was supported under the Australian Research Council's Discovery Project funding scheme (Project Nos. DP110100312 and DP120100100). The computations were undertaken using resources provided by the NCI National Facility through the National Computational Merit Allocation Scheme supported by the Australian Government and resources provided by the Victorian Life Sciences Computation Initiative. We would like to thank J. F. Stanton (University of Texas, Austin) for helpful discussions on the convergence of EOM methods with excitation level and for providing access to features not yet in the released version of CFOUR.