A computational quantum-mechanical model of a molecular magnetic trap

Ludwik Adamowicz; Monika Stanke; Erik Tellgren; Trygve Helgaker

doi:10.1063/1.5055767

A computational quantum-mechanical model of a molecular magnetic trap

J Chem Phys. 2018 Dec 28;149(24):244112. doi: 10.1063/1.5055767.

Authors

Ludwik Adamowicz¹, Monika Stanke², Erik Tellgren³, Trygve Helgaker³

Affiliations

¹ Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, USA and Interdisciplinary Center for Modern Technologies, Nicolaus Copernicus University, ul. Wileńska 4, Toruń, PL 87-100, Poland.
² Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University, ul. Grudzia̧dzka 5, Toruń PL 87-100, Poland.
³ Hyllerras Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.

PMID: 30599715
DOI: 10.1063/1.5055767

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.