Non-Born-Oppenheimer calculations of the rovibrational spectrum of H2 excited to the second rotational level

Keith Jones, Martin Formanek, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Quantum mechanical, non-relativistic, non-Born-Oppenheimer (non-BO) calculations are performed for the rovibrational spectrum of H2 excited to the second rotational level. The non-BO wave functions of the considered states are expanded in terms of all-particle explicitly correlated Gaussian functions. The dissociation energies and rovibrational transition energies are calculated and compared with experimental values and values obtained in calculations performed by others. The average interparticle distances are calculated and compared with the corresponding values for HD. They show that H2 is a more “diffuse molecule”. The nuclear-nuclear correlation functions are calculated and plotted to visualize the “non-BO molecular structure” of H2.

Original languageEnglish (US)
Pages (from-to)188-191
Number of pages4
JournalChemical Physics Letters
Volume669
DOIs
StatePublished - Feb 1 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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