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

Ludwik Adamowicz, Monika Stanke, Erik Tellgren, Trygve Helgaker

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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 language	English (US)
Article number	244112
Journal	Journal of Chemical Physics
Volume	149
Issue number	24
DOIs	https://doi.org/10.1063/1.5055767
State	Published - Dec 28 2018
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.5055767

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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{\textquoteright}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.",

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A computational quantum-mechanical model of a molecular magnetic trap

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