Multireference CI calculation of nuclear quadrupole coupling constants of CN+ and CN−: rovibrational dependence

High-resolution infrared action spectroscopy of the fundamental vibrational band of CN+

“…This value agrees to much better than 10 −3Å with the value derived from the initial UV experiments and to within some 3 − 4 × 10 −3Å with the highest level quantumchemical calculations reported in the literature so far [see Ref. 34, and references therein].…”

Vibrational and electronic collisional-radiative model in CO2-N2-Ar mixtures for Mars entry problems

“…for an atom A and of the dielectronic recombination of type (12). These elementary processes have several influences on the balance equations ( 16) and (17). Indeed, they lead to the emission of a continuum since the elementary energy conservation is written as…”

Potential energy function of CN-

“…First, a set of ab initio potential energy curves is generated using the internally contracted multireference configuration interaction (icMRCI) method of Werner and Knowles [7,8], as implemented in the MOLPRO (version 2002.6) suite of programs [9], and described in full details in Ref. [10] Particularly in the given case, the CI calculations used multiconfiguration self-consistent field (MCSCF) orbitals, obtained in single-state complete active space SCF(CASS-CF) calculations [12,11]. Our earlier theoretical estimates [10] of the 14 [1] and suggest nine orbitals 3r À 7r and 1p; 2p as the optimum active space (AS-9) for the description of 10 valence electrons.…”

“…[10] Particularly in the given case, the CI calculations used multiconfiguration self-consistent field (MCSCF) orbitals, obtained in single-state complete active space SCF(CASS-CF) calculations [12,11]. Our earlier theoretical estimates [10] of the 14 [1] and suggest nine orbitals 3r À 7r and 1p; 2p as the optimum active space (AS-9) for the description of 10 valence electrons. In addition to this AS, we use an extended AS-11 consisting of 1r À 7r and 1p; 2p orbitals for the description of all (i.e.…”

“…[10] As the observed data are highly insensitive to dissociation energy, the actual morphing was performed only in terms of r e and q ij , and the values of D e were fixed at their ab initio values. As a matter of fact, all the resulting morphed potentials provide practically quantitative descriptions of the measured microwave data and, as we can see in Table 1, the fitted parameters closely coincide.…”