A converged full-dimensional calculation of the vibrational energy levels of (HF)2

William C. Necoechea, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

Converged nine-dimensional vibrational eigenvalue calculations are reported for forty energy levels of (HF)2 for the case of zero total angular momentum. The effect of HF stretching motions on the van der Waals bound states is assessed by comparing the results to seven-dimensional calculations in which the monomer stretches are frozen. Coupling to the HF monomer stretches increases the tunneling splitting by a factor of 3.7, and it changes some of the other excitation energies by up to 4 cm-1.

Original languageEnglish (US)
Pages (from-to)297-304
Number of pages8
JournalChemical Physics Letters
Volume224
Issue number3-4
DOIs
StatePublished - Jul 15 1994

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