Vibrationally and rotationally nonadiabatic calculations on H 3+ using coordinate-dependent vibrational and rotational masses

Leonardo G. Diniz, José Rachid Mohallem, Alexander Alijah, Michele Pavanello, Ludwik Adamowicz, Oleg L. Polyansky, Jonathan Tennyson

Research output: Contribution to journalArticle

35 Scopus citations

Abstract

Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3+. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3+ by Wu are used to scale this surface empirically and to derive state-dependent vibrational and rotational masses that reproduce the experimental transition energies to 10-3cm-1. Rotational term values for J≤10 are presented for the two lowest vibrational states and equivalent transitions in D3+ considered.

Original languageEnglish (US)
Article number032506
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume88
Issue number3
DOIs
StatePublished - Sep 12 2013

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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