Chemical Physics Letters, Vol.650, 126-129, 2016
Inclusion of C-13 and D in protonated acetylene
The rovibrational spectrum of cyclic, protonated acetylene has been established. The improvement in modern telescopes coupled with the different branching ratios in reaction models welcomes study of C-13-substitution for C2H3+. Quartic force fields (QFFs) have been previously utilized to predict the anti-symmetric HCCH stretch in standard c-C2H3+ to within 0.1 cm(-1) of experiment and are employed here to generate rovibrational insights for the C-13 isotopologues. The zero-point energies are also given for the cyclic and 'Y'-shaped isomers for both C-13 and D substitutions. Vibrational intensities and the dipole moments are provided in order to characterize more fully this simple cation. (C) 2016 Elsevier B.V. All rights reserved.