Using core level photoemission data from free molecules, it is shown that t
he putative shape resonances in NEXAFS can be identified unequivocally only
by measuring the main line, or single hole, cross-section. This has import
ant consequences for the characterisation of adsorbed molecules using NEXAF
S where the technique is used to determine orientation and even intramolecu
lar bondlengths. (C) 1999 Elsevier Science B.V. All rights reserved.