A MRCC study of the isomerisation of cyclopropane
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F17%3A00484086" target="_blank" >RIV/61388955:_____/17:00484086 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/17:10367695
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2017.1317112" target="_blank" >http://dx.doi.org/10.1080/00268976.2017.1317112</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2017.1317112" target="_blank" >10.1080/00268976.2017.1317112</a>
Alternative languages
Result language
angličtina
Original language name
A MRCC study of the isomerisation of cyclopropane
Original language description
Mukherjee's and Brillouin-Wigner multi-reference coupled clustermethods with universal state selective (USS) corrections were used to study the isomerisation of cyclopropane to propene through a trimethylene/propylidene diradicals. Main aim was to obtain high quality ab-initio data using advanced methods that treat both static and dynamic correlation in the involved species, however, we also report implementation of the diagonal USS correction in the LPNO-MRCC code and its performance assessment. The MkCCSD(T)/cc-pV5Z lower bound of interaction energy of cyclopropane isomerisation via trimethylene is 65.6 kcal/mol (59.9 kcal/mol with ZPVE correction), in a good agreement with experimental values in the range 60-65 kcal/mol. The MkCCSD(T)/cc-pV5Z adiabatic singlettriplet gap in trimethylene is 0.6 kcal/mol, slightly higher than previous CASPT2 result 0.7 kcal/mol by Skancke et al.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
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)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
21-22
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
2743-2754
UT code for WoS article
000415075100012
EID of the result in the Scopus database
2-s2.0-85019045902