TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Embedded cluster models for reactivity of the hydrated electron

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut1583-1593
Sivumäärä11
JulkaisuZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS
Vuosikerta227
Numero11
DOI - pysyväislinkit
TilaJulkaistu - marraskuuta 2013
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

Our computational study presents embedded cluster models of the hydrated electron focusing on its reactivity with the hydrated proton and the nitrous oxide molecule leading to formation of a hydrogen atom in the former case and a nitrogen molecule plus hydroxyl radical and hydroxide anion in the latter case. We show using ab initio calculations combined with the nudged elastic band method for determining minimum energy paths that carefully chosen cluster models with no more than six water molecules embedded in a polarizable continuum are able to capture the essential features of the reactive processes of the hydrated electron.

!!ASJC Scopus subject areas

Tutkimusalat