Reduced dimension rovibrational variational calculations of the S(1) state of C2H2. II. The S(1) rovibrational manifold and the effects of isomerization.

@article{Changala2014ReducedDR,
  title={Reduced dimension rovibrational variational calculations of the S(1) state of C2H2. II. The S(1) rovibrational manifold and the effects of isomerization.},
  author={P Bryan Changala and Joshua H Baraban and John F. Stanton and Anthony J Merer and Robert W Field},
  journal={The Journal of chemical physics},
  year={2014},
  volume={140 2},
  pages={
          024313
        }
}
Reduced dimension variational calculations have been performed for the rovibrational level structure of the S1 state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans and cis. The cis conformer lies about 2700 cm(-1) above the trans, and the barrier to cis-trans isomerization lies about 5000 cm(-1) above the trans minimum. The trans vibrations ν4 (torsion) and ν6 (asym. bend… CONTINUE READING

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Spectroscopic characterization of transition states ” ( unpublished ) . 40 J . T . Hougen

A. J. Merer
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