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CO₂; excitonic spectra; nonlinear optical properties.

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.

Tarun K Mandal¹ Sudipta Dutta² Swapan K Pati^{2 3}

1. Department of Biotechnology, Haldia Institute of Technology, Haldia 721 657
2. Theoretical Sciences Unit, Jawaharlal Nehru Center for Advanced Scientific Research Jakkur Campus, Bangalore 560 064
3. New Chemistry Unit, Jawaharlal Nehru Center for Advanced Scientific Research Jakkur Campus, Bangalore 560 064

Published

September 2009