Anharmonicity effects on zero point energies of weakly bound molecular clusters

Clifford E. Dykstra, Kimberly Shuler, Richard A. Young, Zlatko Baci

Research output: Contribution to journalArticle

Abstract

Calculations have been carried out for a series of weakly bound clusters with the evaluation of the harmonic intermolecular vibrational energies and the fully anharmonic zero point energies (ZPE) associated with the weak intermolecular vibrational modes. The potential surfaces of weakly bound complexes often display considerable anharmonicity, but there can be offsetting effects that make for only small differences between harmonic and fully anharmonic ZPE. As well, the existence of nearby multiple minima on the potential surface can lead to sizable differences, and hence, the range of anharmonicity effects in weakly bound clusters is substantial.

Original languageEnglish (US)
Pages (from-to)11-18
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume591
Issue number1-3
DOIs
StatePublished - Aug 30 2002

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Keywords

  • Vibrational scaling
  • Weakly bound clusters
  • Zero point energies

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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