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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2003

Kód důvěrnosti údajů

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

Název periodika

Chemical Physics

ISSN

0301-0104

e-ISSN

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Svazek periodika

290

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

177-188

Kód UT WoS článku

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EID výsledku v databázi Scopus

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