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The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy


Ditler, Edward; Mattiat, Johann; Luber, Sandra (2023). The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy. Physical Chemistry Chemical Physics (PCCP), 25(21):14672-14685.

Abstract

In this article, we present the challenges that arise when carrying out spectroscopic simulations within periodic boundary conditions. We present approaches which were proposed in the literature for the calculation of the extension of the electric dipole moment to periodic systems. Further, we describe the challenges arising for the simulation of magnetic properties within periodic boundary conditions and for the simulation of nuclear magnetic resonance shielding tensors and related quantities. Furthermore, issues arising in periodic implementations of vibrational circular dichroism spectroscopy are described, especially for the case of atom-centered basis functions and nuclear velocity perturbation theory.

Abstract

In this article, we present the challenges that arise when carrying out spectroscopic simulations within periodic boundary conditions. We present approaches which were proposed in the literature for the calculation of the extension of the electric dipole moment to periodic systems. Further, we describe the challenges arising for the simulation of magnetic properties within periodic boundary conditions and for the simulation of nuclear magnetic resonance shielding tensors and related quantities. Furthermore, issues arising in periodic implementations of vibrational circular dichroism spectroscopy are described, especially for the case of atom-centered basis functions and nuclear velocity perturbation theory.

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Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Physics and Astronomy
Physical Sciences > Physical and Theoretical Chemistry
Uncontrolled Keywords:Physical and Theoretical Chemistry, General Physics and Astronomy
Language:English
Date:22 May 2023
Deposited On:18 Dec 2023 09:10
Last Modified:29 Jun 2024 01:40
Publisher:Royal Society of Chemistry
ISSN:1463-9076
OA Status:Hybrid
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1039/d2cp05991f
PubMed ID:37211913
  • Content: Published Version
  • Language: English
  • Licence: Creative Commons: Attribution 3.0 Unported (CC BY 3.0)