Modelling of Krn+ Clusters (n = 2 - 20) I. Structures and Energetics.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030178" target="_blank" >RIV/61388955:_____/03:54030178 - isvavai.cz</a>
Alternative codes found
RIV/61988987:17310/03:00000109
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Modelling of Krn+ Clusters (n = 2 - 20) I. Structures and Energetics.
Original language description
Accurate potential energy curves are calculated for the ionic krypton dimer using a coupled cluster approach (RHF-RCCSD-T), relativistic effective core pseudopotential and an extended basis set. The spin-orbit coupling is included through a semi-empirical treatment. The spectroscopic constants for Kr2+ are in excellent agreement with the available experimental results. These ab initio results served for the construction of diatomics-in-molecules models describing the Krn+ cluster ions (n = 3 - 20). Charge localization, energy and structures, as well as evaporation energies are addressed for a wide range of cluster size and compared to recent experimental and theoretical data.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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