A Comparative icMRCI Study of some NO+, NO and NO- Electronic Ground State Properties
1.
SYSNO ASEP
0101096
Document Type
J - Journal Article
R&D Document Type
Journal Article
Subsidiary J
Ostatní články
Title
A Comparative icMRCI Study of some NO+, NO and NO- Electronic Ground State Properties
Title
Srovnávací icMRCI studie některých vlastností základních elektronových stavů NO+, NO a NO-
Author(s)
Polák, Rudolf (UFCH-W) Fišer, J. (CZ)
Source Title
Chemical Physics. - : Elsevier
- ISSN 0301-0104
Roč. 303, č. 1 (2004), s. 73-83
Number of pages
11 s.
Language
eng - English
Country
NL - Netherlands
Keywords
nitric oxyde and its ions ; electric field gradient ; electric dipole moment
Subject RIV
CF - Physical ; Theoretical Chemistry
R&D Projects
GA203/01/1274 GA ČR - Czech Science Foundation (CSF)
CEZ
AV0Z4040901 - UFCH-W
Annotation
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.
