On the theoretical description of nuclear quadrupole coupling in ? states of small molecules
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F13%3A00398109" target="_blank" >RIV/61388955:_____/13:00398109 - isvavai.cz</a>
Výsledek na webu
<a href="http://dx.doi.org/10.1016/j.chemphys.2013.08.007" target="_blank" >http://dx.doi.org/10.1016/j.chemphys.2013.08.007</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.chemphys.2013.08.007" target="_blank" >10.1016/j.chemphys.2013.08.007</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
On the theoretical description of nuclear quadrupole coupling in ? states of small molecules
Popis výsledku v původním jazyce
Axial (eQq0) and perpendicular (eQq2) nuclear quadrupole coupling constants were evaluated from the electric field gradient at the quadrupolar nuclei (7Li, 14N, 17O, 33S, 35Cl) in diatomic (LiO, CN, NH+, NH, N2+, NO, OH, HCl+, CCl, OCl, NS) and polyatomic (C2N, C4N, NCO, N3) ? states. For diatomics the nuclear quadrupole coupling constants (NQCCs) were determined as a function of the vibrational quantum number. The calculations were performed using the internally contracted multireference configurationinteraction and single-configuration coupled-cluster approaches with large correlation-consistent basis sets. The overall quality of the wave functions was tested by comparing the calculated electric dipole moments and diatomic spectroscopic constants with external data. The calculated NQCCs were discussed and compared with previous experimental and theoretical studies.
Název v anglickém jazyce
On the theoretical description of nuclear quadrupole coupling in ? states of small molecules
Popis výsledku anglicky
Axial (eQq0) and perpendicular (eQq2) nuclear quadrupole coupling constants were evaluated from the electric field gradient at the quadrupolar nuclei (7Li, 14N, 17O, 33S, 35Cl) in diatomic (LiO, CN, NH+, NH, N2+, NO, OH, HCl+, CCl, OCl, NS) and polyatomic (C2N, C4N, NCO, N3) ? states. For diatomics the nuclear quadrupole coupling constants (NQCCs) were determined as a function of the vibrational quantum number. The calculations were performed using the internally contracted multireference configurationinteraction and single-configuration coupled-cluster approaches with large correlation-consistent basis sets. The overall quality of the wave functions was tested by comparing the calculated electric dipole moments and diatomic spectroscopic constants with external data. The calculated NQCCs were discussed and compared with previous experimental and theoretical studies.
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
—
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2013
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Chemical Physics
ISSN
0301-0104
e-ISSN
—
Svazek periodika
425
Číslo periodika v rámci svazku
NOV 2013
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
8
Strana od-do
126-133
Kód UT WoS článku
000327443700015
EID výsledku v databázi Scopus
—