Connections between the accuracy of rotational constants and equilibrium molecular structures-Reference-Cited by-同舟云学术

Connections between the accuracy of rotational constants and equilibrium molecular structures

Published:2023 Issue:3 Volume:25 Page:1421-1429
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Puzzarini Cristina¹^ORCID,Stanton John F.²

Affiliation:

1. Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, via F. Selmi 2, 40126, Bologna, Italy

2. Department of Chemistry, University of Florida, Gainesville, FL, 32611, USA

Abstract

Rotational constants and equilibrium structures are strongly connected. To meet the 0.1% accuracy in the computation of the former, an accuracy of 0.0005–0.001 Å is required for bond lengths.

Funder

Ministero dell'Università e della Ricerca

Università di Bologna

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04706C

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