Modelling of Kr+n clusters. II Photoabsorption spectra of small clusters (n=2-5)

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F04%3A00000013" target="_blank" >RIV/61988987:17310/04:00000013 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/04:00101019
Result on the web
—
DOI - Digital Object Identifier
—

Result language
angličtina
Original language name
Modelling of Kr+n clusters. II Photoabsorption spectra of small clusters (n=2-5)
Original language description
Recently calculated potential energy curves for the krypton dimer cation [R.Kalus et.al., Chem.Phys. 294(2003) 141] are augmented by accurate ab initio calculations of transition dipole moments and used in diatomics-in-molecules modelling of Kr+n (n=2-5) photoabsorption spectra at both zero and non-zero temperatures. Several models if intra-cluster interactions in Kr+n are used. In addition to a standard diatomics-in-molecules model, the spin-orbit coupling is taken into account through a semi-empirical treatment and the most relevant three-body forces are represented by induced dipole-induced dipole polarization interaction. The transition dipole moments are calculated for n>3 within the point-charge approximation with inclusion of the polarizatio neffects. The results are compared with available experimental data. A reasonable agreement is found.
Czech name
—
Czech description
—

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
—

Project
<a href="/en/project/GA203%2F02%2F1204" target="_blank" >GA203/02/1204: Structure and thermodynamical properties of small ionic noble gas clusters</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2004
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)