A Comparative icMRCI Study of some NO+, NO and NO- Electronic Ground State Properties
1.
SYSNO ASEP
0101096
Druh ASEP
J - Článek v odborném periodiku
Zařazení RIV
J - Článek v odborném periodiku
Poddruh J
Ostatní články
Název
A Comparative icMRCI Study of some NO+, NO and NO- Electronic Ground State Properties
Překlad názvu
Srovnávací icMRCI studie některých vlastností základních elektronových stavů NO+, NO a NO-
Tvůrce(i)
Polák, Rudolf (UFCH-W) Fišer, J. (CZ)
Zdroj.dok.
Chemical Physics. - : Elsevier
- ISSN 0301-0104
Roč. 303, č. 1 (2004), s. 73-83
Poč.str.
11 s.
Jazyk dok.
eng - angličtina
Země vyd.
NL - Nizozemsko
Klíč. slova
nitric oxyde and its ions ; electric field gradient ; electric dipole moment
Vědní obor RIV
CF - Fyzikální chemie a teoretická chemie
CEP
GA203/01/1274 GA ČR - Grantová agentura ČR
CEZ
AV0Z4040901 - UFCH-W
Anotace
Potential energy, electric field gradient (EFG) at both nuclei, and electric dipole moment functions for the electronic ground states of NO+, NO and NO- were calculated at the internally contracted multireference configuration interaction (icMRCI) level using augmented correlation-consistent basis sets. The changes in the EFGŽs with internuclear separation R were used to interpret the character of bonding in the triad of NO species. The vibrational dependences of the electric properties were estimated and the EFGŽs were employed to determine the 14N nuclear quadrupole coupling constants. The effects of the choice of the basis set and reference configuration space were investigated. While the results obtained for NO+ and NO served primarily to assess the quality of calculations by comparison with available experimental and theoretical data, new information was obtained on NO-, including electric property functions and some notions about the existence of metastable states.
