Rovibrational Resonances in H2He+

Dóra Papp, A. Császár, Kaoru Yamanouchi, Tamás Szidarovszky

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The nuclear dynamics of the metastable H2He+ complex is explored by symmetry considerations and angular momentum addition rules as well as by accurate quantum chemical computations with complex coordinate scaling, complex absorbing potential, and stabilization techniques. About 200 long-lived rovibrational resonance states of the complex are characterized and selected long-lived states are analyzed in detail. The stabilization mechanism of these long-lived resonance states is discussed on the basis of probability density plots of the wave functions. Overlaps of wave functions derived by a reduced-dimensional model with the full-dimensional wave functions reveal dissociation pathways for the long-lived resonance states and allow the calculation of their branching ratios.

Original languageEnglish
Pages (from-to)1523-1533
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume14
Issue number3
DOIs
Publication statusPublished - Mar 13 2018

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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