Emission Spectroscopy and Ab Initio Calculations on IrN

High-Resolution Spectroscopy and Ab Initio Calculations on HfCl

“…The calculated values are in good agreement with the corresponding experimental values derived in this work: within 4% for R e (0.09 Å), within 8% (30 cm Ϫ1 ) for e and within 5% (800 cm Ϫ1 ) for the T 0 values. A similar agreement was observed for the two latter properties in the case of diatomic transition metal nitrides calculated at the same level of theory (37)(38)(39). The agreement was, however, better (within 0.04 Å) for the equilibrium internuclear distances.…”

Fourier Transform Emission Spectroscopy of the F2Σ+–X2Σ+ System of RuN

“…For example, IrN (25)(26)(27) and PtC (28), OsN (13) and IrC (29), and RuN (12) Table 2). The excited state constants, particularly the distortion and spin-splitting constants in Table 2, vary in an irregular manner compared to those of the ground state.…”

Emission Spectroscopy and Ab Initio Calculations for TaN

“…Fourteen electronic states, corresponding to seven singlet, five triplet, and two quintet states, are predicted in this range. Their potential energy curves and the corresponding spectroscopic properties have been calculated using a CASSCF/CMRCI computational approach adopted with success in a series of studies on transition-metal-containing diatomic molecules such as nitrides (16)(17)(18), oxides (19), and chlorides (20,21). In brief, the procedure consists of a preliminary optimization of the molecular orbitals by state-averaged full-valence CASSCF calculations (22), followed by an internally contracted multireference configuration interaction (CM-RCI) calculation (23) correlating all valence electrons.…”