ArnHF (n = 1-4) van der Waals clusters: A quantum Monte Carlo study of ground state energies, structures and HF vibrational frequency shifts

Parhat Niyaz, Zlatko Bacic, Jules W. Moskowitz, Kevin E. Schmidt

Research output: Contribution to journalArticle

Abstract

Rigid-body diffusion quantum Monte Carlo (DQMC) calculations of the intermolecular vibrational ground states of ArnHF clusters with n = 1-4, for HF v = 0 and v = I, are reported. The intermolecular degrees of freedom of the clusters are treated in full dimensionality, and the best available pairwise additive potential surfaces are used. The calculations yield intermolecular ground state energies, probability distributions of intermolecular coordinates and HF vibrational red-shifts. The vibrationally averaged cluster structures are consistent with experimental geometries. Small but systematic differences between the pairwise additive DQMC red-shifts and experimental values for the n = 2-4 clusters are indicative of the need for the inclusion of nonadditive interactions.

Original languageEnglish (US)
Pages (from-to)23-32
Number of pages10
JournalChemical Physics Letters
Volume252
Issue number1-2
StatePublished - Apr 5 1996

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Vibrational spectra
Ground state
frequency shift
ground state
red shift
Probability distributions
Geometry
energy
rigid structures
degrees of freedom
inclusions
geometry
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

ArnHF (n = 1-4) van der Waals clusters : A quantum Monte Carlo study of ground state energies, structures and HF vibrational frequency shifts. / Niyaz, Parhat; Bacic, Zlatko; Moskowitz, Jules W.; Schmidt, Kevin E.

In: Chemical Physics Letters, Vol. 252, No. 1-2, 05.04.1996, p. 23-32.

Research output: Contribution to journalArticle

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