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

Katherine J. Catani | Zendy; Julian A. Sanelli | Zendy; Viktoras Dryza | Zendy; Natalie Gilka | Zendy; Peter R. Taylor | Zendy; Evan J. Bieske | Zendy

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

Author(s) -

Katherine J. Catani,

Julian A. Sanelli,

Viktoras Dryza,

Natalie Gilka,

Peter R. Taylor,

Evan J. Bieske

Publication year - 2015

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4935169

Subject(s) - excited state , propargyl , chemistry , atomic physics , photodissociation , ab initio , ion , ground state , ab initio quantum chemistry methods , coupled cluster , physics , molecule , photochemistry , biochemistry , organic chemistry , catalysis

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.Restricted Access: Metadata Onl

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