The C ̃1Bu ← X ̃1Σg + Transition of Ethanedinitrile (C2N2): Assignment of the Electronic State Origin and Vibrational Bands

An analysis is presented for the vacuum ultraviolet C2N2 C̃1Bu ← X̃1Σg + transition. Contrary to previous assumptions this is found to be a linear to bent transition with a trans-bent C1Bu excited electronic state. The band origin is at 59 840 cm–1. Vibrational bands between 170 and 145 nm are assig...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-10, Vol.122 (39), p.7790-7796
Main Author: Halpern, Joshua B
Format: Article
Language:English
Online Access:Get full text
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Summary:An analysis is presented for the vacuum ultraviolet C2N2 C̃1Bu ← X̃1Σg + transition. Contrary to previous assumptions this is found to be a linear to bent transition with a trans-bent C1Bu excited electronic state. The band origin is at 59 840 cm–1. Vibrational bands between 170 and 145 nm are assigned. Vibrational frequencies for the C̃1Bu state are found to be ν1 = 2055 ± 20 cm–1 for the symmetric CN stretch, ν2 = 979 ± 20 cm–1 for the symmetric CC stretch, ν3 = 542 ± 10 cm–1 for the trans-bend, ν4 = 131 ± 10 cm–1 for the out-of-plane torsional bend, and ν6 = 141 ± 10 cm–1 for the cis-bend.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.8b06235