Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895779" target="_blank" >RIV/60461373:22340/13:43895779 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c3cp51440d" target="_blank" >http://dx.doi.org/10.1039/c3cp51440d</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c3cp51440d" target="_blank" >10.1039/c3cp51440d</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations

Popis výsledku v původním jazyce

We study dynamical processes following water dimer ionization. The nonadiabatic dynamical simulations of the water dimer radical cation are performed using a surface hopping technique and a Complete Active Space - Self Consistent Field (CASSCF) method for the description of electronic structure. The main goal of this study is to find out whether a state-dependent reactivity is observed for the water dimer radical cation. We provide a detailed mapping of the potential energy surfaces (PESs) in the relevant coordinates for different electronic states. Dynamical patterns are discussed on the basis of static PES cuts and available experimental data. As a product of the reaction, we observed either proton transferred structure (H3O+center dot center dot center dot OH center dot) or various dissociated structures (H3O+ + OH center dot, H2O center dot+ + H2O, H-center dot + OH center dot + H2O center dot+). The relative yields are controlled by the populated electronic state of the radical ca

Název v anglickém jazyce

Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations

Popis výsledku anglicky

We study dynamical processes following water dimer ionization. The nonadiabatic dynamical simulations of the water dimer radical cation are performed using a surface hopping technique and a Complete Active Space - Self Consistent Field (CASSCF) method for the description of electronic structure. The main goal of this study is to find out whether a state-dependent reactivity is observed for the water dimer radical cation. We provide a detailed mapping of the potential energy surfaces (PESs) in the relevant coordinates for different electronic states. Dynamical patterns are discussed on the basis of static PES cuts and available experimental data. As a product of the reaction, we observed either proton transferred structure (H3O+center dot center dot center dot OH center dot) or various dissociated structures (H3O+ + OH center dot, H2O center dot+ + H2O, H-center dot + OH center dot + H2O center dot+). The relative yields are controlled by the populated electronic state of the radical ca

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA13-34168S" target="_blank" >GA13-34168S: Ab initio simulace rentgenové fotodynamiky a spektroskopie ve vodných roztocích</a><br>

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

15

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

11531-11542

Kód UT WoS článku

000320557600040

EID výsledku v databázi Scopus

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