| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394572 | Computational and Theoretical Chemistry | 2012 | 9 Pages |
Abstract
⺠CD analysis on Hexadecane has been carried out for different applied electric fields. ⺠The applied electric field significantly decreases the HOMO-LUMO gap. ⺠The positive Laplacian shows Au-S bonds exhibit closed-shell type of interaction. ⺠The field alters the energy density distribution of the molecular wire. ⺠The applied electric field redistributed the charges in the molecule.
Related Topics
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Physical and Theoretical Chemistry
Authors
K. Selvaraju, M. Jothi, P. Kumaradhas,