KIT | KIT-Bibliothek | Impressum | Datenschutz

Valence energy correction for electron reactive force field

Bertolini, Samuel ; Jacob, Timo 1
1 Helmholtz-Institut Ulm (HIU), Karlsruher Institut für Technologie (KIT)

Abstract:

Reactive force fields (ReaxFF) are a classical method to describe material properties based on a bond-order formalism, that allows bond dissociation and consequently investigations of reactive systems. Semiclassical treatment of electrons was introduced within ReaxFF simulations, better known as electron reactive force fields (eReaxFF), to explicitly treat electrons as spherical Gaussian waves. In the original version of eReaxFF, the electrons and electron–holes can lead to changes in both the bond energy and the Coulomb energy of the system. In the present study, the method was modified to allow an electron to modify the valence energy, therefore, permitting that the electron's presence modifies the three-body interactions, affecting the angle among three atoms. When a reaction path involving electron transfer is more sensitive to the geometric configuration of the molecules, corrections in the angular structure in the presence of electrons become more relevant; in this case, bond dissociation may not be enough to describe a reaction path. Consequently, the application of the extended eReaxFF method developed in this work should provide an improved description of a reaction path. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000144593
Veröffentlicht am 08.04.2022
Originalveröffentlichung
DOI: 10.1002/jcc.26844
Scopus
Zitationen: 3
Web of Science
Zitationen: 3
Dimensions
Zitationen: 3
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 05.05.2022
Sprache Englisch
Identifikator ISSN: 0192-8651, 1096-987X
KITopen-ID: 1000144593
HGF-Programm 38.01.02 (POF IV, LK 01) Materials and Interfaces
Erschienen in Journal of Computational Chemistry
Verlag John Wiley and Sons
Band 43
Heft 12
Seiten 870–878
Vorab online veröffentlicht am 23.03.2022
Schlagwörter bond cleavage, charge transfer, electrons, eReaxFF, molecular dynamics, water
Nachgewiesen in Web of Science
Dimensions
Scopus
KIT – Die Forschungsuniversität in der Helmholtz-Gemeinschaft
KITopen Landing Page