Understanding the reactivity bottleneck in the spin-forbidden reaction FeO+ +H2 →Fe+ +H2O

Highlights • Accurate coupled-cluster energies are reported for the title reaction. • The crossing point between quartet and sextet surfaces is located. • Non-adiabatic statistical rate theory calculations are performed. • The HH bond splitting transition state is predicted to be rate-limiting....
Ausführliche Beschreibung

Gespeichert in:
Autor*in:

Harvey, Jeremy N. [verfasserIn]

Tew, David P.

Format:

E-Artikel

Sprache:

Englisch

Erschienen:

2013

Schlagwörter:

Ion-molecule reactions

Spin-forbidden reactions

Non-adiabatic rate theory

Coupled-cluster theory

Umfang:

8

Übergeordnetes Werk:

Enthalten in: Outcomes of refractive lens exchange to treat high myopia in special needs children and adolescents - Faron, Nicholas ELSEVIER, 2022, [S.l.]

Übergeordnetes Werk:

volume:354 ; year:2013 ; day:15 ; month:11 ; pages:263-270 ; extent:8

Links:

Volltext

DOI / URN:

10.1016/j.ijms.2013.07.011

Katalog-ID:

ELV032788991

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