Non-Born-Oppenheimer variational method for calculation of rotationally excited binuclear systems

Nikita Kirnosov, Keeper L. Sharkey, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

An algorithm for direct non-Born-Oppenheimer quantum mechanical variational calculations of bound states of binuclear systems with Coulombic interactions corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. Contributions corresponding to each of the particles being angularly excited are taken into account. All-particle explicitly correlated Gaussian basis functions with Cartesian angular factors are used in the approach. The method is tested in the calculations of various three-particle systems including heteronuclear electronic (HD<sup>+</sup>) and muonic (e.g. pdμ) ions.

Original languageEnglish (US)
Article number195101
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume48
Issue number19
DOIs
StatePublished - Oct 14 2015

Keywords

  • explicitly correlated Gaussian functions
  • non-Born-Oppenheimer method
  • rovibrational states

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics

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