Accurate vibrational-rotational partition functions and standard-state free energy values for H 2O 2 from Monte Carlo path-integral calculations

Vanessa Audette Lynch, Steven L Mielke, Donald G Truhlar

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37 Scopus citations

Abstract

The converged accurate quantal rovibrational partition functions for a polyatomic molecule with a torsion are discussed. The study was carried out by the TT-FPI-ESPE path-integral method, and the statistical errors in the free energies are about 0.1% from 400 to 2400k. The free energy values obtained from the path-integral calculation were compared to separable-mode approximation and to value in thermodynamic tables. The results allow, for the first time, to test the effect of anharmonicity and vibrational-rotational coupling for a molecule with a torsion.

Original languageEnglish (US)
Pages (from-to)5148-5162
Number of pages15
JournalJournal of Chemical Physics
Volume121
Issue number11
DOIs
StatePublished - Sep 15 2004

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