Ab initio study of the spectroscopy of the X2Π electronic ground states of CNO and NCO

Electronic properties of the AsCO, AsSiO and AsGeO radicals: Linear or cyclic?

“…One of the constants is the Renner parameter (e), which can be applied to evaluate the magnitude of the vibronic interaction, while the other is the average harmonic bending frequency (X). The Renner parameter predicted for the c3 isomer is very close to those calculated for the phosphorus and nitrogen homologues [20,[66][67][68], while the Renner parameters of the silicon isomers are comparable to the values obtained in previous studies [69,70]. It is important to recognize that the negative values detected for the Renner parameter show that the potential surface matches the asymmetric bending motion.…”

New study of the stability and of the spectroscopy of the molecular anions NCO− and CNO−

“…[19][20][21] The excited states related to the lower dissociation asymptotes of NCO − and CNO − have been investigated showing that only the electronic ground state X 1 ⌺ + of these isomers is stable with respect to ionization. [19][20][21] The excited states related to the lower dissociation asymptotes of NCO − and CNO − have been investigated showing that only the electronic ground state X 1 ⌺ + of these isomers is stable with respect to ionization.…”

“…The variation of from Energy / eV 0 to 180°leads to move the oxygen atom from NCO to CNO structures. 20 Table III gives the electron affinities of NCO, the cyclic isomer, and CNO with and without zero-point energy ͑ZPE͒ corrections. An automatic optimization along the pathway has been performed for the 1 Figure 5 confirms that the structural rearrangement of ͓N,C,O͔ − proceeds via a stable cyclic oxazirinyl intermediate as found by Holsboer and Beck.…”

“…Following our recent works on NCO and CNO, [19][20][21] and considering rising interest for the ionic isomers in the interstellar medium, 1-3 we decided to reinvestigate the stability of NCO − and CNO − relative to the neutral isomers. Following our recent works on NCO and CNO, [19][20][21] and considering rising interest for the ionic isomers in the interstellar medium, 1-3 we decided to reinvestigate the stability of NCO − and CNO − relative to the neutral isomers.…”

Simulation of the Ã2Σ+–X̃2Π absorption and emission spectra of the SiCCl radical

“…Such emission spectra produced by laser excitations are of particular interest as they reflect the complex IR spectroscopy of Renner-Teller systems in which spin-orbit coupling often combines with non-adiabatic Renner-Teller interactions [3,[6][7][8]. Ab initio calculations can be the suitable tools to have a complete pattern of the rovibronic states of such degenerate electronic states in triatomic molecules and are often an important complement of such measurements [9][10][11]. In this domain, only few theoretical studies exist on the emission spectra of Renner-Teller systems since the difficulty resides **in knowing the population distribution of the initial states [12].…”