Conformational processes in L-alanine studied using dual space analysis

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/5812

Title: Conformational processes in L-alanine studied using dual space analysis
Author(s): Falzon, Chantal T.; Wang, Feng
Abstract: Binding energy spectra and orbital momentum distributions of the two most stable conformers of L-alanine are investigated. Molecular properties such as geometry and dipole moments agree well with available experimental and previous theoretical investigations. Dual space analysis is employed to study the binding energy spectra in coordinate space based on B3LYP/TZVP density functional calculations, and the valence orbital momentum distributions based on the plane wave impulse approximation. In the valence space, the HOMO (24a), NHOMO (23a) and orbitals 22a and 18a are selected to study the conformational processes in L-alanine.
Publication type: Conference paper
Research centre: Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
Source: Lecture Notes in Computer Science : Proceedings Computational Science : ICCS 2006 6th International Conference, Reading, United Kingdom, 28-31 May 2006, Vol. 3993, p. 82-88
Publication year: 2006
Keyword(s): Gaseous alpha-alanine; Glycine; Spectroscopy; Biomolecules; Conformers
Publisher: Springer-Verlag Berlin
Format: 82-88
ISSN: 0302-9743
Publisher URL: http://dx.doi.org/10.1007/11758532_13
Peer reviewed