The results of large-scale ab initio CI calculations on the electronic states of furan, using a multi-reference multi-root CI method (MRD-CI), are related to new VUV absorption and low-energy electron energy-loss (EEL) measurements, leading to detailed spectral assignments. All of the expected 1,3pp* states have been assigned, there being improved agreement between theoretical and experimental energies in all cases. A number of new Rydberg series has been identified by experiment and, for these also, the calculations perform well. In addition, cationic states and ground state molecular electronic properties have been computed. © 1995.
|Number of pages||15|
|Publication status||Published - 1 Mar 1995|