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

Fingerprint

traps
cavities
translational motion
Wave functions
center of mass
plots
wave functions
Magnetic fields
Molecules
electronics
magnetic fields
molecules

ASJC Scopus subject areas

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

Cite this

A computational quantum-mechanical model of a molecular magnetic trap. / Adamowicz, Ludwik; Stanke, Monika; Tellgren, Erik; Helgaker, Trygve.

In: Journal of Chemical Physics, Vol. 149, No. 24, 244112, 28.12.2018.

Research output: Contribution to journalArticle

Adamowicz, Ludwik ; Stanke, Monika ; Tellgren, Erik ; Helgaker, Trygve. / A computational quantum-mechanical model of a molecular magnetic trap. In: Journal of Chemical Physics. 2018 ; Vol. 149, No. 24.
@article{abb9c113416548de8e72c5496c9ddbb1,
title = "A computational quantum-mechanical model of a molecular magnetic trap",
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.",
author = "Ludwik Adamowicz and Monika Stanke and Erik Tellgren and Trygve Helgaker",
year = "2018",
month = "12",
day = "28",
doi = "10.1063/1.5055767",
language = "English (US)",
volume = "149",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "24",

}

TY - JOUR

T1 - A computational quantum-mechanical model of a molecular magnetic trap

AU - Adamowicz, Ludwik

AU - Stanke, Monika

AU - Tellgren, Erik

AU - Helgaker, Trygve

PY - 2018/12/28

Y1 - 2018/12/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85059404315&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85059404315&partnerID=8YFLogxK

U2 - 10.1063/1.5055767

DO - 10.1063/1.5055767

M3 - Article

C2 - 30599715

AN - SCOPUS:85059404315

VL - 149

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

M1 - 244112

ER -