General local and rectilinear vibrational coordinates consistent with Eckart's conditions

I. Scivetti, Jorge Kohanoff, N.I. Gidopoulos

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)
291 Downloads (Pure)


We present a general method to construct a set of local rectilinear vibrational coordinates for a nonlinear molecule whose reference structure does not necessarily correspond to a stationary point of the potential-energy surface. We show both analytically and with a numerical example that the vibrational coordinates satisfy Eckart's conditions. In addition, we find that the Watson Hamiltonian provides a fairly robust description even of highly excited vibrational states of triatomic molecules, except for a few states of large amplitude motion sampling the singular region of the Hamiltonian. These states can be identified through slow convergence.
Original languageEnglish
Pages (from-to)032516-1-032516-11
Number of pages11
JournalPhysical Review A
Issue number3
Publication statusPublished - 03 Mar 2009

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics


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