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

Research output: Contribution to journalArticle

336 Scopus citations

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

Fingerprint Dive into the research topics of 'A simple approximation for the vibrational partition function of a hindered internal rotation'. Together they form a unique fingerprint.

  • Cite this