Phosphorus-centered ion–molecule reactions: benchmark ab initio characterization of the potential energy surfaces of the X− + PH2Y [X, Y = F, Cl, Br, I] systems-Reference-Cited by-同舟云学术

Phosphorus-centered ion–molecule reactions: benchmark ab initio characterization of the potential energy surfaces of the X⁻ + PH₂Y [X, Y = F, Cl, Br, I] systems

Published:2023 Issue:42 Volume:25 Page:28925-28940
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ballay Boldizsár¹,Szűcs Tímea¹^ORCID,Papp Dóra¹^ORCID,Czakó Gábor¹^ORCID

Affiliation:

1. MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary

Abstract

We investigate the stationary points involving higher-energy products of the X− + PH2Y [X, Y = F, Cl, Br, I] reactions by determining benchmark geometries and energies, with core-correlation, scalar relativistic, post-(T) and ZPE contributions.

Funder

Nemzeti Kutatási Fejlesztési és Innovációs Hivatal

Magyar Tudományos Akadémia

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/D3CP03733A

Reference64 articles.

1. Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

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