Full Dimensional Rovibrational Variational Calculations of the S_1 State of C_2H_2 Conference Paper uri icon


  • Abstract Rovibrational variational calculations on global potential energy surfaces are often essential for investigating large amplitude vibrational motion and isomerization between multiple stable conformers, as well as for understanding the spectroscopic signatures of such dynamics. The efficient and accurate representation of high dimensional potential energy surfaces and the diagonalization of large rovibrational Hamiltonians make these calculations a technically non-trivial task.

publication date

  • June 1, 2015