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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA13-34168S" target="_blank" >GA13-34168S: Ab Initio Simulations of X-ray Initiated Photodynamics and Spectroscopy in Water Solutions</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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