Assessment of DFT for endohedral complexes' dipole moment: PNO-LCCSD-F12 as a reference method-Reference-Cited by-同舟云学术

Assessment of DFT for endohedral complexes' dipole moment: PNO-LCCSD-F12 as a reference method

Published:2018 Issue:46 Volume:20 Page:29374-29388
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kozłowska Justyna¹²³⁴⁵^ORCID,Schwilk Max⁶⁷⁸⁹¹⁰,Roztoczyńska Agnieszka¹²³⁴⁵,Bartkowiak Wojciech¹²³⁴⁵

Affiliation:

1. Department of Physical and Quantum Chemistry

2. Wrocław University of Science and Technology

3. Wybrzeże Wyspiańskiego 27

4. PL-50370 Wrocław

5. Poland

6. Department of Chemistry

7. University of Basel

8. CH-4056 Basel

9. Switzerland

10. Institute for Theoretical Chemistry

Abstract

We present a systematic evaluation of the performance of a wide range of exchange–correlation functionals and related dispersion correction schemes for the computation of dipole moments of endohedral complexes, formed through the encapsulation of an AB molecule (AB = LiF, HCl) inside carbon nanotubes (CNTs) of different diameter.

Funder

Narodowe Centrum Nauki

European Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP05928D

Reference183 articles.

1. Helical microtubules of graphitic carbon

2. Encapsulated C60 in carbon nanotubes