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- An (e,2e) coincidence study of formic acid monomer and dimer
- Nixon, Kate L.; Lawrance, Warren D.; Jones, Darryl B.; Euripidies, Peter; Saha, Saumitra; Wang, Feng; Brunger, Michael J.
- We report asymmetric coplanar (e,2e) spectroscopy binding energy spectra for formic acid monomer and dimer. We believe the dimer investigation represents the first time (e,2e) has been used to study a system involving intermolecular forces. The experimental work is supplemented by density functional theory and outer valence Green's function calculations to assist the interpretation of the electronic structures. The plane wave impulse approximation in combination with wavefunctions calculated using the B3LYP/TZVP level of theory appear to be appropriate for the monomer, however, this combination fails for the dimer.
- Publication type
- Journal article
- Research centre
- Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
- Chemical Physics Letters, Vol. 451, no. 1-3 (Jan 2008), pp. 18-24
- Publication year
- Density functionals; Electronic structure; Nuclear energy; Spectrum analysis
- Publisher URL
- Copyright © 2007 Elsevier B.V. All rights reserved. Author's final draft reproduced here in accordance with the copyright policy of the publisher (Elsevier).
- Full text
- Peer reviewed