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Preprints Archive: Abstract of IC2010048 (2010)

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First-principles study of stability of ozone clusters (O_3)_n, n=1-6

by N.P. Adhikari

Document info: Pages 11, Figures 6.

The present work describes the equilibrium configuration for ozone molecule, its dimer, trimer, tetramer, pentamer and hexamer obtained with the first-principles calculations implemented by the Gaussian 03W set of programs in the DFT(MPW1PW91) and DFT(B3LYP) levels of approximation. The consistency of the results has been tested by their convergence with respect to the use of basis sets with increasing size and complexity. With the DFT(MPW1PW91) level of approximation, we have estimated the bond distance and the bond angle of ozone molecule to be 1.24 \AA and 118.3^\circ, which agree well with the previously reported values 1.272 \AA and 116.8^\circ, respectively. With DFT(MPW1PW91), we have estimated the binding energy of ozone molecule to be 5.79 eV which also agrees well with the previously reported value 6.17 eV within 6%. The distance between the two nearest oxygen atoms of the dimer of ozone (O_3)_2 is estimated to be 1.42 \AA. The binding energy of (O_3)_2 is estimated to be 0.0403 eV in the DFT(B3LYP) level of approximation, which agrees to the previously reported value of 0.0415eV within 1%. The distance between the two nearest oxygen atoms of the trimer of ozone (O_3)_3 is estimated to be 2.9 \AA and the binding energy of (O_3)_3 has been calculated to 0.1075 eV in the DFT(MPW1PW91) level of approximation, which agrees with the previously reported value of 0.1037eV within 1%. We have also estimated the binding energy of ozone tetramer, pentamer and hexamer which turns out to be 0.52 eV, 0.61 eV and 2.79 eV respectively, indicating the stability of ozone tetramer, pentamer and hexamer.














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