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| rdf:type
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| Description
| - Oběma metodami jsou studovány experimentálně neznámé stavy X3.SIGMA..SUP.-./SUP. a X5.SIGMA.- karbidů kovů alkalických zemin BeC a MgC. Výsledky jsou porovnány s výsledky tradiční jednoreferenční metody CCSD, jakož i s výsledky získanými jinými jednoreferenčními i multireferenčními metodami. Pro obě molekuly CCSD poskytuje příliš malý energetický rozdíl 5.SIGMA.- <- 3.SIGMA.-. Pro BeC dokonce určuje chybné pořadí těchto dvou stavů. Použití multireferenční metody Brillouin-Wigner CCSD vede k opravě této chyby a poskytuje výsledky v dobré shodě s metodou multireferenční konfigurační interakce. Naše výsledky jsou extrapolovány na limitu použité báze a elektronová korelace vnitřních a valenčních elektronů je vzata v úvahu. Energetické a spektroskopické předpovědi pro oba karbidy jsou proto velmi přesné. (cs)
- The competing X3.SIGMA.- and 5.SIGMA.- states of the experimentally unknown alkaline-earth metal carbides BeC and MgC are examined with the multireference Brillouin-Wigner coupled cluster method restricted to single and double excitations (MRBW-CCSD). The results are compared against the traditional single-reference CCSD approach, as well as with other single and multireference methods. In both molecules, the CCSD 5.SIGMA.- <- X3.SIGMA.- energy difference is underestimated, leading to an %22erroneous%22 ground-state prediction in BeC. The MRBW-CCSD method corrects this anomalous behavior, leading to fair agreement with multireference configuration interaction (MR-CI) predictions. Our results at the highest levels of theory are extrapolated to the basis set limit, and the core/valence correlation is taken into account, leading to very accurate energetics and spectroscopic constants in both carbides.
- The competing X3.SIGMA.- and 5.SIGMA.- states of the experimentally unknown alkaline-earth metal carbides BeC and MgC are examined with the multireference Brillouin-Wigner coupled cluster method restricted to single and double excitations (MRBW-CCSD). The results are compared against the traditional single-reference CCSD approach, as well as with other single and multireference methods. In both molecules, the CCSD 5.SIGMA.- <- X3.SIGMA.- energy difference is underestimated, leading to an %22erroneous%22 ground-state prediction in BeC. The MRBW-CCSD method corrects this anomalous behavior, leading to fair agreement with multireference configuration interaction (MR-CI) predictions. Our results at the highest levels of theory are extrapolated to the basis set limit, and the core/valence correlation is taken into account, leading to very accurate energetics and spectroscopic constants in both carbides. (en)
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| Title
| - Ground states of BeC and MgC: A comparative multireference Brillouin-Wigner coupled cluster and configuration interaction study
- Ground states of BeC and MgC: A comparative multireference Brillouin-Wigner coupled cluster and configuration interaction study (en)
- Základní stavy molekul BeC a MgC: Srovnávací studie metodami Multireferenční Brillouin-Wigner Coupled Cluster a konfigurační interakce (cs)
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| skos:prefLabel
| - Ground states of BeC and MgC: A comparative multireference Brillouin-Wigner coupled cluster and configuration interaction study
- Ground states of BeC and MgC: A comparative multireference Brillouin-Wigner coupled cluster and configuration interaction study (en)
- Základní stavy molekul BeC a MgC: Srovnávací studie metodami Multireferenční Brillouin-Wigner Coupled Cluster a konfigurační interakce (cs)
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| skos:notation
| - RIV/61388955:_____/05:00000652!RIV06-AV0-61388955
|
| http://linked.open.../vavai/riv/strany
| |
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(OC D23.001), Z(AV0Z40400503)
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| http://linked.open...iv/cisloPeriodika
| |
| http://linked.open...vai/riv/dodaniDat
| |
| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
| |
| http://linked.open...iv/duvernostUdaju
| |
| http://linked.open...titaPredkladatele
| |
| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/05:00000652
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - carbides; spectroscopic constants; multireference configuration interaction; multireference coupled cluster (en)
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| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - International Journal of Quantum Chemistry
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Čársky, Petr
- Kerkines, I. S. K.
- Mavridis, A.
- Teberekidis, V. I.
- Tsipis, C. A.
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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