Ab initio study of the low lying electronic states of ZnF and ZnF-.
Highly correlated ab initio calculations have been performed for an accurate determination of the electronic structure and of the spectroscopy of the low lying electronic states of the ZnF system. Using effective core pseudopotentials and aug-cc-pVQZ basis sets for both atoms, the potential curves, the dipole moment functions, and the transition dipole moments between relevant electronic states have been calculated at the multireference-configuration-interaction level. The spectroscopic constants calculated for the X(2)Sigma(+) ground state are in good agreement with the most recent theoretical and experimental values. It is shown that, besides the X(2)Sigma(+) ground state, the B(2)Sigma(+), the C(2)Pi, and the D(2)Sigma(+) states are bound. The A(2)Pi state, which has been mentioned in previous works, is not bound but its potential presents a shoulder in the Franck-Condon region of the X(2)Sigma(+) ground state. All of the low lying quartet states are found to be repulsive. The absorption transitions from the v=0 level of the X(2)Sigma(+) ground state toward the three bound states have been evaluated and the spectra are presented. The potential energy of the ZnF(-) molecular anion has been determined in the vicinity of its equilibrium geometry and the electronic affinity of ZnF (EA=1.843 eV with the zero energy point correction) has been calculated in agreement with the photoelectron spectroscopy experiments.
Hayashi
Shinsuke
S
Laboratoire de Modélisation et Simulation Multi Echelle, Université Paris-Est, FRE 3160 CNRS, 5 bd Descartes, Champs-sur-Marne, 77454 Marne-la-Vallée, France. hayashi@univ-mlv.fr
Léonard
Céline
C
Chambaud
Gilberte
G
D000042:Absorption; D004583:Electrons; D005459:Fluorides / Q000737:chemistry*; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D013057:Spectrum Analysis; D017967:Zinc Compounds / Q000737:chemistry*
D017967:Zinc Compounds; C038904:zinc fluoride; D005459:Fluorides