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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/30118
- Title
- Valence orbital response to conformers of n-butane
- Author(s)
- Wang, Feng; Pang, Wen N.
- Abstract
- Individual outer valence orbital responses to rotations of the C-C central bond of butane (C4H10) are explored on the torsional potential energy surface. Orbital ionization energies, topologies and momentum distributions for the four most significant butane conformation are presented, as snapshots of the conformational variations. The analysis is based on quantum mechanically generated information from coordinate space and momentum space, a technique called dual space analysis (DSA). By comparison with experimental measurements of photo-electron spectra ( PES) for energies and of electron momentum spectra (EMS) for energies and Dyson orbitals, we demonstrate that the individual outer valence orbitals of these conformers response differently to the rotations of the central C-C bond of n-butane. Orbital signatures of other higher energy conformations, such as orbitals la(2) and 5a(1) of conformation D (C-2v), are identified. This finding indicates a coexistence of butane conformations, although the global minimum structure of anti-butane, A (C-2h), is dominant. Orbital topology and electron charges redistribution during the transformation provide useful information on the chemical bonding and related chemical reactions.
- Publication type
- Journal article
- Research centre
- Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
- Source
- Molecular Simulation, Vol. 33, no. 14 (Dec 2007), p. 1173-1185
- Publication year
- 2007
- Keyword(s)
- Dual space analysis; n-butane conformational analysis; Electron momentum spectroscopy; Valence orbital responses; Density functional theory calculations
- Publisher
- Taylor & Francis
- ISSN
- 0892-7022
- Publisher URL
- http://dx.doi.org/10.1080/08927020701504137
- Copyright
- Copyright © 2007 Taylor & Francis.
- Additional information
- The author's version of this article will be available 12 months after publication. For more information, please refer to the journal's website or contact the authors.
- Peer reviewed
