0181617 - UFCH-W 20030046 RIV NL eng J - Journal Article
Polák, Rudolf - Fišer, J.
A CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2.
Chemical Physics. Roč. 290, č. 2 (2003), s. 177-188. ISSN 0301-0104. E-ISSN 1873-4421
R&D Projects: GA ČR GA203/01/1274; GA ČR GA203/00/0600
Institutional research plan: CEZ:AV0Z4040901
Keywords : electric field grandient * chemical bonding * spectroscopic constant
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.070, year: 2003

The electric field gradients (EFGŽs) 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 EFGŽs and potential energy functions (PEFŽs) 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, for which 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.
Permanent Link: http://hdl.handle.net/11104/0078156