A CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030046" target="_blank" >RIV/61388955:_____/03:54030046 - 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
A CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2.
Original language description
The electric field gradients (EFG's) at the nucleus are calculated as a function of internuclear separation in the X 2 and B 2 electronic states of the nitrogen molecule cation using the internally contracted multireference configuration interaction (icMRCI) method. The EFG's and potential energy functions (PEF's) are used to estimate the 14N nuclear quadrupole coupling constants (NQCCŽs) in the two electronic states as functions of vibrational and end-over-end rotational quantum numbers. The dependences of the computed constants on the basis set and reference configuration space are investigated. Since no counterpart for comparison of the calculated NQCCŽs exists, the results are supported by analogous calculations on the X 1 and A 3 states of N2, forwhich established data are available. The overall good quality of the icMRCI wave functions is further corroborated by a favorable agreement of spectroscopic constants derived from the corresponding PEFŽs and 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
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
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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