Article

Infrared spectroscopy and modeling of co-crystalline CO2·C2H2 aerosol particles. II. The structure and shape of co-crystalline CO2·C2H2 aerosol particles.

Department of Chemistry, University of British Columbia, 2036 Main Mall, Vancouver, British Columbia V6T 1Z1, Canada.
The Journal of chemical physics (impact factor: 3.09). 03/2012; 136(9):094510. DOI:10.1063/1.3690064 pp.094510
Source: PubMed

ABSTRACT Infrared absorption spectra of co-crystalline CO(2)·C(2)H(2) aerosol particles were modeled using a combination of two methods. Density functional theory was used to model several bulk CO(2)·C(2)H(2) co-crystal structures and to calculate their lattice energies and frequency-dependent dielectric tensors. This was necessary as there currently exists no crystallographic or refractive index data on co-crystalline CO(2)·C(2)H(2)due to its metastability. The discrete dipole approximation was then used to calculate infrared absorption spectra of different model particles using the dielectric tensors calculated using density functional theory. Results from these simulations were compared to the experimental spectrum of co-crystalline CO(2)·C(2)H(2) aerosol particles. The aerosol particles after the decomposition of the co-crystalline phase were studied in Part I.

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Keywords

calculate infrared absorption spectra
 
decomposition
 
density functional theory
 
dielectric tensors
 
different model particles
 
discrete dipole approximation
 
experimental spectrum
 
frequency-dependent dielectric tensors
 
Infrared absorption spectra
 
refractive index data
 

Thomas C Preston