Journal article

Electronic spectrum of the protonated diacetylene cation (H2C4H )

Katherine J Catani, Giel Muller, Pavol Jusko, Patrice Theule, Evan J Bieske, Christophe Jouvet

JOURNAL OF CHEMICAL PHYSICS | AMER INST PHYSICS | Published : 2017

Abstract

The B̃1A1←X̃1A1 electronic band system of the protonated diacetylene cation (H2C4H+) is measured over the 230-295 nm range by photodissociating H2C4H+ ions stored in a cryogenic ion trap and by photodissociating H2C4H+ tagged with Ar and N2 in a tandem mass spectrometer. The B̃1A1←X̃1A1 band system has an origin at 34 941 cm-1 for H2C4H+, 34 934 cm-1 for H2C4H+-Ar, and 34 920 cm-1 for H2C4H+-N2. The spectra of H2C4H+, H2C4H+-Ar, and H2C4H+-N2 display similar vibronic structure, which is assigned using ab initio calculations to progressions in two symmetric a1 C-C stretch vibrational modes (ν6 and ν4), with band spacings of 860 and 1481 cm-1, respectively.

Grants

Awarded by Australian Research Council's Discovery Project funding scheme


Funding Acknowledgements

This research was supported under the Australian Research Council's Discovery Project funding scheme (Project Nos. DP120100100 and DP150101427) and by the Australian Government Research Training Program Scholarships. P. J. has been supported by Alexander von Humboldt Stiftung. We acknowledge the use of the computing facility cluster GMPCS of the LUMAT federation (No. FR LUMAT 2764).