Anharmonicity effects on zero point energies of weakly bound molecular clusters

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

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
DOIs
StatePublished - Aug 30 2002

Fingerprint

molecular clusters
zero point energy
Surface potential
harmonics
vibration mode
evaluation
energy

Keywords

  • Vibrational scaling
  • Weakly bound clusters
  • Zero point energies

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Anharmonicity effects on zero point energies of weakly bound molecular clusters. / Dykstra, Clifford E.; Shuler, Kimberly; Young, Richard A.; Bacic, Zlatko.

In: Journal of Molecular Structure: THEOCHEM, Vol. 591, 30.08.2002, p. 11-18.

Research output: Contribution to journalArticle

Dykstra, Clifford E. ; Shuler, Kimberly ; Young, Richard A. ; Bacic, Zlatko. / Anharmonicity effects on zero point energies of weakly bound molecular clusters. In: Journal of Molecular Structure: THEOCHEM. 2002 ; Vol. 591. pp. 11-18.
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