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3OCl, two versions of the internal energy distribution were developed: one treated the internal rotation as a pseudovibration, and the other treated it as a free internal rotation. In all three cases the difference between the two variations was only minor, and employment of either approach gave similar overall answers. The final fits were performed using the pseudovibrator approach, which appeared to provide a slightly better description of the internal energy distribution than the free rotor model.
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85033305117
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-1) yields an almost identical 4.060 kcal/mol for the same quantity. The internal energy function used in our fits was constrained to correspond to the available internal energy that results from the hindered rotor approach.
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2), or 27.8 ±1.1 kcal/mol.
-
-
-
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