Isomerization, Perturbations, Calculations and the S_ {1} State of C_ {2} H_ {2} Conference Paper uri icon

abstract

  • Preliminary analysis of the energy region of the cis-trans isomerization transition state on the S_ {1} surface of C_ {2} H_ {2} has revealed novel patterns and surprising perturbations, including unusually large (and high-order) anharmonicities, as well as K-staggerings of several vibrational levels. These effects complicate the analysis considerably, and require new models and calculations to account for and predict features of the observed spectra. The {A}-{X} spectrum of acetylene has been studied both experimentally and theoretically for almost a century, and this cycle of unexpected phenomena eliciting innovative responses is found throughout its history. Especially in the last ten years, progress in understanding the S_ {1} state rovibrational level structure and cis-trans isomerization has been accelerated by combining the information available from both ab initio computation and spectroscopic …

publication date

  • June 1, 2013