Valence Ionization of Water Clusters: From Isolated Molecules to Bulk

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F09%3A00021846" target="_blank" >RIV/60461373:22340/09:00021846 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Valence Ionization of Water Clusters: From Isolated Molecules to Bulk

Original language description

The valence photoelectron spectra of water clusters are studied experimentally and by ab initio calculations. The size dependence of the vertical ionization energy of the outermost orbitals is explicitly shown. A shift toward lower values is observed. For small cluster sizes, it can be rationalized as an effect of charge delocalization as the system is becoming more extended. Ionization energies of larger clusters decrease linearly with inverse cluster radius and asymptotically approach the value of liquid water. In the calculations, we apply a reflection principle approach based on sampling a quantum mechanical distribution of different initial-state geometries to clusters. An excellent agreement of peak shapes calculated thus with measured ones is shown. Using additional polarization fields, the extension of this approach to the photoionization of liquid water is demonstrated. Upon deuteration of the water clusters, we experimentally and theoretically find slightly larger absolute va

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

<a href="/en/project/ME08086" target="_blank" >ME08086: Photochemical reactions in complex environments: Theoretical study</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

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

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

—

Volume of the periodical

113

Issue of the periodical within the volume

48

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

—

UT code for WoS article

000272038000011

EID of the result in the Scopus database

—