A simple approximation for the vibrational partition function of a hindered internal rotation

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Abstract

A simple formula is presented for calculating the approximate partition function of a hindered internal rotational mode of a polyatomic molecule. The formula gives useful accuracy over the whole range from harmonic oscillator to hindered rotator to free rotator.

Original languageEnglish (US)
Pages (from-to)266-270
Number of pages5
JournalJournal of Computational Chemistry
Volume12
Issue number2
DOIs
StatePublished - Mar 1991

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