Theoretical Investigation of the Effect of the Rare Gas Matrices on the Vibrational Spectra of Solvated Molecular Ions: Cu+CO.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020160" target="_blank" >RIV/61388955:_____/02:54020160 - 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

Theoretical Investigation of the Effect of the Rare Gas Matrices on the Vibrational Spectra of Solvated Molecular Ions: Cu+CO.

Original language description

The effect of the rare-gas matrices on the vibrational spectra of solvated molecular ions was investigated. An approach based on the full-dimensional coupled-clusters description of the gas phase ion augmented with the Monte Carlo averaging of frequencyshift due to the interaction with the matrix is presented. The remaining small discrepancy between theory and experiment is due to error in harmonic frequency calculations of the gas phase Cu+ CO ion at the coupled-clusters level of theory.

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

<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</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

2002

Confidentiality

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

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Volume of the periodical

117

Issue of the periodical within the volume

20

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

9298-9305

UT code for WoS article

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EID of the result in the Scopus database

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