A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030102" target="_blank" >RIV/61388955:_____/03:54030102 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation.
Original language description
Ground and excited states of the dication CHCl2+ and the corresponding cation CHCl+ were investigated using the CASSCF-AQCC method with moderate ANO basis sets. Both isomers of the dication and cation were investigated: HCCl2+ and HCCl+ (with H bonded toC), and CClH2+ and CClH+ (with H bonded to Cl). The energetics and geometries of stable configurations were characterized and energies of both adiabatic and vertical transitions between the dication and the cation were determined. The data were found essential to interpret correctly experimental results on charge transfer collision of the dication with noble gases and to assess the role of the CClH+ isomer in them.
Czech name
—
Czech description
—
Classification
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
—
Result continuities
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)
Others
Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Mass Spectrometry
ISSN
1387-3806
e-ISSN
—
Volume of the periodical
228
Issue of the periodical within the volume
N/A
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
497-506
UT code for WoS article
—
EID of the result in the Scopus database
—