Mandal, Tarun K. ; Dutta, Sudipta ; Pati, Swapan K. (2009) Electronic absorption spectra and nonlinear optical properties of CO2 molecular aggregates: a quantum chemical study Journal of Chemical Sciences, 121 (5). pp. 873-880. ISSN 0253-4134
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Official URL: http://www.ias.ac.in/chemsci/Pdf-Sep2009/873.pdf
Related URL: http://dx.doi.org/10.1007/s12039-009-0103-y
Abstract
We have investigated the structural aspects of several carbon dioxide molecular aggregates and their spectroscopic and nonlinear optical properties within the quantum chemical theory framework. We find that, although the single carbon dioxide molecule prefers to be in a linear geometry, the puckering of angles occur in oligomers because of the intermolecular interactions. The resulting dipole moments reflect in the electronic excitation spectra of the molecular assemblies. The observation of significant nonlinear optical properties suggests the potential application of the dense carbon dioxide phases in opto-electronic devices.
Item Type: | Article |
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Source: | Copyright of this article belongs to Indian Academy of Sciences. |
Keywords: | CO2; Excitonic Spectra; Nonlinear Optical Properties |
ID Code: | 60848 |
Deposited On: | 12 Sep 2011 07:23 |
Last Modified: | 18 May 2016 10:48 |
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