Vibronic structure fingerprints in NEXAFS: a theoretical study of 2-mercaptobenzoxazole

We use 2-mercaptobenzoxazole to study the notion of vibronic fine structure fingerprints in near-edge X-ray absorption fine structure (NEXAFS). It is shown that connected and non-connected carbons in the phenyl ring of the 2- mercaptobenzoxazole molecule give mutually similar excitation patterns and patterns similar to the one in free benzenewas while the 5-ring carbon is d istinctly different in this respect. The simulated vibronic bands give an u nambiguous assignment of the full NEXAFS spectrum at the carbon K-edge. (C) 2000 Elsevier Science B.V. All rights reserved.