On the Ground States of CaC and ZnC: A Multireference Brillouin-Wigner Coupled Cluster Study.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020195" target="_blank" >RIV/61388955:_____/02:54020195 - 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

On the Ground States of CaC and ZnC: A Multireference Brillouin-Wigner Coupled Cluster Study.

Original language description

We test the recently developed state-specific multireference Brillouin-Wigner coupled cluster (MRBWCCSD) method against the single reference CCSD method by examining theoretically the competing X3 .Sigma.- and 5.Sigma.- states of the isovalent calcium and zinc carbide diatomics level, CaC is 'incorrectly' predicted to have a ground 5.Sigma.- state: however, the MRBWCCSD treatment restores the correct state ordering, and improves significantly the energetics for both molecules. Further comparison with various single- and multireference treatmens shows that the latter are absolutely necessary for obtaining meaningfil results for the ground states in both molecules.

Czech name

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Czech description

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Type

J_x - 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

2002

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Volume of the periodical

117

Issue of the periodical within the volume

21

Country of publishing house

US - UNITED STATES

Number of pages

7

Pages from-to

9733-9739

UT code for WoS article

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EID of the result in the Scopus database

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