Accurate ab initio Calculation of Potential Energy Curves and Transition Dipole Moments of the Xe 2 + Molecular Ion.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F01%3A54010211" target="_blank" >RIV/61388955:_____/01:54010211 - 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

Accurate ab initio Calculation of Potential Energy Curves and Transition Dipole Moments of the Xe 2 + Molecular Ion.

Original language description

A complete set of accurate ab initio data is produced for the low-lying electronic states of Xe2+ using a coupled cluster approach (RHF-RCCSD-T), accurate relativistic effective core potentials and an extended basis set. This set of data can be useful for spectroscopical studies and for modeling of the dynamics of Xe_n+ clusters. The spin-orbit coupling is included through a semiempirical treatment. The spectroscopic constants are in very good agreement with experimental results.

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

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2001

Confidentiality

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

Name of the periodical

Chemical Physics

ISSN

0301-0104

e-ISSN

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Volume of the periodical

274

Issue of the periodical within the volume

1

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

9

Pages from-to

1-9

UT code for WoS article

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EID of the result in the Scopus database

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