A computational quantum-mechanical model of a molecular magnetic trap

Ludwik Adamowicz, Monika Stanke, Erik Tellgren, Trygve Helgaker

Research output: Contribution to journalArticle

Abstract

A model for describing the states of a molecular system trapped in a cavity created by a fast-rotating strong magnetic field is proposed and implemented. All-particle explicitly correlated Gaussian functions with shifted centers are employed in the model to expand the wave functions of the system. Both “internal” states associated with the system’s rovibrational and electronic motions and the “external” states associated with translational motion of the center of mass of the system in the cavity are calculated. The states are visualized by density plots. The model is applied to a trapped HD molecule.

Original languageEnglish (US)
Article number244112
JournalJournal of Chemical Physics
Volume149
Issue number24
DOIs
StatePublished - Dec 28 2018
Externally publishedYes

ASJC Scopus subject areas

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

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