title: Electronic spectrum of the propargyl cation (H2C3H(+)) tagged with Ne and N2.
abstract: 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.
authors.affiliation: School of Chemistry, The University of Melbourne, Victoria 3010, Australia.
authors.forename: Katherine J
authors.initials: KJ
authors.lastname: Catani
authors.affiliation: School of Chemistry, The University of Melbourne, Victoria 3010, Australia.
authors.forename: Julian A
authors.initials: JA
authors.lastname: Sanelli
authors.affiliation: School of Chemistry, The University of Melbourne, Victoria 3010, Australia.
authors.forename: Viktoras
authors.initials: V
authors.lastname: Dryza
authors.affiliation: School of Mathematics and Statistics, The University of Melbourne, Victoria 3010, Australia.
authors.forename: Natalie
authors.initials: N
authors.lastname: Gilka
authors.affiliation: School of Chemistry, The University of Melbourne, Victoria 3010, Australia.
authors.forename: Peter R
authors.initials: PR
authors.lastname: Taylor
authors.affiliation: School of Chemistry, The University of Melbourne, Victoria 3010, Australia.
authors.forename: Evan J
authors.initials: EJ
authors.lastname: Bieske