ub.xmlui.mirage2.page-structure.muninLogoub.xmlui.mirage2.page-structure.openResearchArchiveLogo
    • EnglishEnglish
    • norsknorsk
  • Velg spraakEnglish 
    • EnglishEnglish
    • norsknorsk
  • Administration/UB
View Item 
  •   Home
  • Fakultet for naturvitenskap og teknologi
  • Institutt for kjemi
  • Artikler, rapporter og annet (kjemi)
  • View Item
  •   Home
  • Fakultet for naturvitenskap og teknologi
  • Institutt for kjemi
  • Artikler, rapporter og annet (kjemi)
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors

Permanent link
https://hdl.handle.net/10037/23657
DOI
https://doi.org/10.1063/5.0046023
Thumbnail
View/Open
article.pdf (5.397Mb)
Published version (PDF)
Date
2021-06-02
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Author
Brakestad, Anders; Wind, Peter; Jensen, Stig Rune; Frediani, Luca; Hopmann, Kathrin Helen
Abstract
Transition metal-catalyzed reactions invariably include steps where ligands associate or dissociate. In order to obtain reliable energies for such reactions, sufficiently large basis sets need to be employed. In this paper, we have used high-precision multiwavelet calculations to compute the metal–ligand association energies for 27 transition metal complexes with common ligands, such as H2, CO, olefins, and solvent molecules. By comparing our multiwavelet results to a variety of frequently used Gaussian-type basis sets, we show that counterpoise corrections, which are widely employed to correct for basis set superposition errors, often lead to underbinding. Additionally, counterpoise corrections are difficult to employ when the association step also involves a chemical transformation. Multiwavelets, which can be conveniently applied to all types of reactions, provide a promising alternative for computing electronic interaction energies free from any basis set errors.
Description
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Brakestad, Wind, Jensen, Frediani, Hopmann. Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors. Journal of Chemical Physics. 2021and may be found at https://doi.org/10.1063/5.0046023.
Is part of
Brakestad, A. (2022). Applications of Multiwavelets to Energies and Properties. (Doctroal thesis). https://hdl.handle.net/10037/23861.
Publisher
American Institute of Physics
Citation
Brakestad, Wind, Jensen, Frediani, Hopmann. Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors. Journal of Chemical Physics. 2021
Metadata
Show full item record
Collections
  • Artikler, rapporter og annet (kjemi) [567]
Copyright 2021 The Author(s)

Browse

Browse all of MuninCommunities & CollectionsAuthor listTitlesBy Issue DateBrowse this CollectionAuthor listTitlesBy Issue Date
Login

Statistics

View Usage Statistics
UiT

Munin is powered by DSpace

UiT The Arctic University of Norway
The University Library
uit.no/ub - munin@ub.uit.no

Accessibility statement (Norwegian only)