The electronic states of furan studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction calculations

Michael H. Palmer, Isobel C. Walker, Charles C. Ballard, Martyn F. Guest

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)111-125
Number of pages15
JournalChemical Physics
Volume192
Issue number2
Publication statusPublished - 1 Mar 1995

Fingerprint Dive into the research topics of 'The electronic states of furan studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction calculations'. Together they form a unique fingerprint.

  • Cite this