Ionization potentials and bond energies of TiO, ZrO, NbO and MoO

Abstract

The adiabatic ionization potentials of TiO, ZrO, NbO, and MoO have been measured using two-color photoionization efficiency (PIE) spectroscopy and mass-analyzed threshold ionization (MATI). From the sharp ionization thresholds in the PIE and MATI spectra the following ionization potentials were derived: IP(TiO)=6.8197(7) eV, IP(ZrO)=6.812(2) eV, IP(NbO)=7.154(1) eV, and IP(MoO)=7.4504(5) eV. These values have been combined with the ionization potentials of the metal atoms and the bond energies of the transition metal oxide cations, D0(MO+) [M. R. Sievers et al., J. Chem. Phys. 105, 6322 (1996)] to derive the bond energies, D0(MO), of the neutral metal monoxides; D0(TiO)=6.87(7) eV, D0(ZrO)=7.94(11) eV, D0(NbO)=7.53(11) eV, D0(MO)=5.44(4) eV. It is argued that these values are more accurate than the currently accepted values and hence are recommended for future work. Experimental evidence suggests that the ground state of MoO+ is the Σ−4 state arising from the δ2σ1 configuration.

Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules

“…[32]) are shown, together with experimental values (TiO from Refs. [20,21], MnO from Ref. [20], and O2 from Ref.…”

The E3Π–X3Δ Transition of Jet-Cooled TiO Observed in Absorption

“…It is clear that the IC-MRCI curves computed with the Stuttgart ECP basis for titanium are too anharmonic. The dissociation energy calculated using the ECP basis is only 36 101 cm −1 , compared to the experimental estimate (36) of 55 407 ± 565 cm −1 . The low dissociation energy results in poor estimates of vibrationally dependent properties such as the vibrational frequency (see Tables 1 and 3) .…”

A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules

“…The results provide an interesting benchmark for these types of systems and enabled us to estimate and predict the equilibrium bond length for the MnO molecule. [19] 3.70 [17] The DMC(MCSCF) was a multi-reference wave function with %20 configurations with the largest weights.…”