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- W2016562003 abstract "In addition to the open (C2v) form, the ozone molecule can also exist in the higher-lying cyclic (D3h) form. In the present study four different computational evaluations of the relative energy difference between the two forms (12,19,50 and 122 kJ mol−1) were employed to study the influence of temperature on the two conformers. It is shown that the results obtained strongly depend on the energy difference used. The threshold temperature at which the cyclic D3h, structure reaches the 1% mole fraction level in the equilibrium mixture with the C2v form varies from about 350 to about 3800 K. Similarly, although the highest value of the contribution of isomerism to the heat capacity δCp,1 for the equilibrium mixture is always about 1.8 J K−1 mol−1, the temperature at which the maximum is reached varies from about 650 to about 6600 K. The possible role of the cyclic isomer is discussed, including its relation to the dissociation limit of ozone." @default.
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- W2016562003 title "A computational evaluation of relative stabilities of the open C2v and cyclic D3h forms of ozone" @default.
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- W2016562003 doi "https://doi.org/10.1016/0040-6031(92)80107-8" @default.
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