The Revibrational Dependence of the 14N Nuclear Quadrupole Coupling Constants in the X2.SIGMA.+ and B2.SIGMA.+ States of CN from the Multireference Cl Approach.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030044" target="_blank" >RIV/61388955:_____/03:54030044 - 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
The Revibrational Dependence of the 14N Nuclear Quadrupole Coupling Constants in the X2.SIGMA.+ and B2.SIGMA.+ States of CN from the Multireference Cl Approach.
Original language description
In using several augmented correlation-consistent basis sets and reference configuration spaces, the N-14 quadrupole coupling constants (QCCs) of rovibrational levels of the X(2)Sigma(+) and B(2)Sigma(+) states of the CN radical are computed from internally contracted multireference configuration interaction wave functions. To examine the overall quality of the correlated wave functions used for computing the expectation values of the electric field gradient (EFG) tensor at the N nucleus, electric dipole moments are calculated and spectroscopic constants are derived from corresponding potential energy curves. The adequacy of the expectation value approach to the evaluation of the EFG and dipole moment is discussed. The calculated vibrational dependenceof the N-14 QCC compares reasonably with the available experimental data.
Czech name
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Czech description
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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
<a href="/en/project/GA203%2F01%2F1274" target="_blank" >GA203/01/1274: High-resolution molecular spectroscopy (with aspects in molecular physics, energy transfer, remote sensing of atmospheric pollutants, and metrology)</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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