Theoretical study of multiphoton ionization of cyclohexadienes and unimolecular decomposition of their mono- and dications†
Abstract
Quantum chemical calculations of the geometric structure, vertical excitation energies, and ionization potentials for the isomeric pair of 1,3- and 1,4-cyclohexadienes and their mono- and dications have been performed employing a variety of theoretical methods and basis sets. The computed ionization potentials and electronic excitation energies are used to evaluate the range of internal energies available for fragmentation of the