Multireference configuration interaction and coupled-cluster calculations on the X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F05%3A00021169" target="_blank" >RIV/61388955:_____/05:00021169 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Multireference configuration interaction and coupled-cluster calculations on the X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule
Original language description
The X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule were examined by a variety of ab initio methods, including the newly developed multireference Brillouin-Wigner coupled-cluster technique. Using correlation consistent sets of triple- and augmented quadruple-quatity, we constructed full potential energy curves obtaining dissociation energies and spectroscopic constants. It was reconfirmed that the X3Sigma- binding energy is 77.0 kcal/mol, in contrast to recent experimental results claiming avalue of about 61 kcal/mol.
Czech name
Multireferenční CI a CC výpočty NF molekuly ve stavech X3Sigma-, a1Delta a b1Sigma+./sup
Czech description
Stavy X3Sigma-, a1Delta a b1Sigma+ molekuly NF byly vyšetřovány řadou ab initio metod, včetně nově vyvinuté multireferenční Brillouin-Wignerovy CC techniky. Použitím korelačně konzistentních bází triple- a augmented quadruple-zeta kvality jsme zkonstruovali celé potenciálové křivky a získali disociační energie a spektroskopické konstanty. Bylo potvrzeno, že vazebná energie základního stavu je 77 kcal/mol, v kontrastu s recentními experimentálními výsledky dávajícími hodnotu 61 kcal/mol.
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
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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
2005
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 Quantum Chemistry
ISSN
0020-7608
e-ISSN
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Volume of the periodical
104
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
458-467
UT code for WoS article
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EID of the result in the Scopus database
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