Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles Study of the Singlet-Triplet Separation in Alkylcarbenes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F04%3A00101115" target="_blank" >RIV/61388955:_____/04:00101115 - 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
Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles Study of the Singlet-Triplet Separation in Alkylcarbenes
Original language description
Methylene, methylcarbene, dimethylcarbene and methylethylcarbene were calculated by the multireference Brillouin-Wigner coupled cluster singles and doubles (MR BWCCSD) method with cc-pVDZ, cc-pVTZ, and for methylcarbene also cc-pVQZ basis set. The calculations confirmed the trend predicted by prevšious calculations. In the series of methylene, methylcarbene, dimethylcarbene, and methylethylcarbene the MR BWCCSD/cc-pVTZ singlet-triplet energy gap decreases as 10.18, 4.75, -0.82, -1.56 kcal/mol, where theminus sign means that the singlet is the ground state.
Czech name
Multireferenční Brillouin-Wignerova CCSD studie singlet-triplet separace v alkylkarbenech
Czech description
Methylene, methylkarben, dimethylkarben a methylethylkarben byly spočteny multiferenční Brillouin -Wignerovou coupled cluster metodou s mono a biexcitacemi v bázích cc-pVDZ, cc-pVTZ, a cc-pVQZ pro methylkarbene. Výpočty potvrdily trend predikovaný v předchozích pracích. V řadě methylene, methylkarben, dimethylkarben a methylethylkarben, energetické rozštěpení mezi singletem a tripletem, spočtené na MRBWCCSD/cc-pVTZ úrovni klesá jako 10.18, 4.75, -0.82, -1.56 kcal.mol, kde záporné znaménko značí, že záklaní stav je singlet.

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
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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)

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

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