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Title

Validating wavefunctions in momentum space: a computational and experimental electron momentum spectroscopic study of 2,6-Stelladione

Author(s)

Appelbe, Bill;  Brunger, Michael;  Campbell, Lawrence;  Gleiter, Rolf;  Nixon, Kate L.;  Wang, Feng;  Winkler, Dave A.

Abstract

The ground electronic state for 2,6-stelladione has been studied using quantum mechanical calculations such as density functional theory (DFT) calculations. Based on these calculations and the plane wave impulse approximation (PWIA), the momentum distributions (MDs) of a set of representable outer valence MOs for the 2,6-stelladione have been simulated. The simulated MDs are compared against our first time measurements using high-resolution electron momentum spectroscopy (HREMS). Such a detailed comparison between the experimental MDs and simulated MDs provides insight and understanding of the electron correlation effects as well as the orbital relaxation effects on the MOs. In addition, the accuracy of the DFT exchange-correlation (XC) functionals used and the basis sets tested.

Publication type

Conference abstract

Research centre

Swinburne University of Technology. School of Information Technology

Source

[Abstracts] 58th International Symposium on Molecular Spectroscopy, Colombus, Ohio, USA, 16-20 June 2003.

Publication year

2003

Publisher

Ohio State University

Publisher URL

http://molspect.mps.ohio-state.edu/symposium_58/symposium/Abstracts/p360.pdf

Copyright

Copyright © 2003 The Authors.

Full text

Peer reviewed