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Comprehensive Experimental and Theoretical Study into the Complete Valence Electronic Structure of Norbornadiene

Mackenzie-Ross, H; Brunger, Michael J; Wang, Feng; Adcock, W; Maddern, T; Campbell, L.; Newell, W R; McCarthy, I E; Weigold, Erich; Appelbe, B; Winkler, D A


Momentum Distributions (MDs), obtained using high-resolution electron momentum spectroscopy (HREMS), are reported for norbornadiene's 18 valence orbitals. Corresponding theoretical results, using generalized gradient approximation density functional theory (DFT) together with TZVP, DZVP, and DZVP2 basis functions and a plane wave impulse approximation to describe the ionization process, are also detailed. This work represents the first comprehensive HREMS/DFT investigation into the complete...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp021338d


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