Snowballs, quantum solvation and coordination: lead ions inside small helium droplets

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023524" target="_blank" >RIV/60461373:22340/10:00023524 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Snowballs, quantum solvation and coordination: lead ions inside small helium droplets

Original language description

Ab initio calculations are used to construct an analytical many-body potential for Pb2+ He-n and Pb+ He-n clusters which accounts for non pairwise additive interactions. The potential surface reproduces the global minima for cluster sizes ranging from n= 1 to n = 16 obtained from explicit ab initio calculations and found in a previous search for ultrahigh coordination numbers. Ground state energies and structures obtained by accurate diffusion quantum Monte Carlo calculations are used to investigate ifquantum effects qualitatively affect the formation of coordination shells. For Pb2+ doped clusters a first solvation shell is closed at n = 12 and gradually softened by additional helium atoms which start to form a distinct second shell only at n = 16.Spin-orbit coupling profoundly influences the structure of Pb+ He-n clusters and causes a gradual structural evolution without pronounced solvation shells.

Czech name

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Czech description

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Type

J_x - 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

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

12

Issue of the periodical within the volume

5

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

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UT code for WoS article

000273863300015

EID of the result in the Scopus database

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