Journal of Physical Chemistry A, Vol.122, No.39, 7790-7796, 2018
The (C)over-tilde(1)B(u) <- (X)over tilde>(1)Sigma(+)(g) Transition of Ethanedinitrile (C2N2): Assignment of the Electronic State Origin and Vibrational Bands
An analysis is presented for the vacuum ultraviolet C2N2 (C) over tilde B-1(u) <- (X) over tilde (1)Sigma(+)(g) transition. Contrary to previous assumptions this is found to be a linear to bent transition with a trans-bent (CBu)-B-1 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 (C) over tilde B-1(u) state are found to be nu(1) = 2055 +/- 20 cm(-1) for the symmetric CN stretch, nu(2) = 979 +/- 20 cm(-1) for the symmetric CC stretch, nu(3) = 542 +/- 10 cm(-1) for the trans-bend, nu(4) = 131 +/- 10 cm(-1) for the out-of-plane torsional bend, and nu(6) = 141 +/- 10 cm(-1) for the cis-bend.