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The potential energy of n-hexane is studied since it constitutes a typical example of a single chain molecule in which various internal rotations are present and a large number of conformations are existing, which cannot be reached by using one-dimensional rotational energy profiles. For an accurate reproduction of the global partition function and all derived thermodynamic properties an adequate...
The conformational potential energy surface of iodine peroxy nitrite was investigated using high levels of electronic structure theory. Two minimum energy conformers and five energy maxima have been determined. The comparison with other peroxy nitrites shows interesting correlations with the internal rotational barriers of the Cl, Br analogues and with peroxynitrous acid. Distinct transition states...
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