Journal of Chemical Physics 2015-06-28

Electronic spectra of linear HC5H and cumulene carbene H2C5.

Mathias Steglich, Jan Fulara, Surajit Maity, Adam Nagy, John P Maier

文献索引：J. Chem. Phys. 142 , 244311, (2015)

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摘要

The 1(3)Σu (-)←X(3)Σg (-) transition of linear HC5H (A) has been observed in a neon matrix and gas phase. The assignment is based on mass-selective experiments, extrapolation of previous results of the longer HC2n+1H homologues, and density functional and multi-state CASPT2 theoretical methods. Another band system starting at 303 nm in neon is assigned as the 1(1)A1←X˜(1)A1 transition of the cumulene carbene pentatetraenylidene H2C5 (B).