Laser Spectroscopic Studies of the E 1£+ State of the MgO Molecule

The E1Σ+ ‘Rydberg' state of 24Mg16O has been characterized by two-color resonance-enhanced two-photon ionization (R2PI) spectroscopy in the 36 000–40 000 cm−1 region. Several rotationally resolved bands, assigned consistently to 24Mg16O(E1Σ+←X1Σ+) vibronic transitions, have been analyzed. The effective Bv′(v′=0−8) constants determined exhibit an unusual variation with v′. Possible causes of this variation are discussed. Estimated spectroscopic constants for the E1Σ+ state are reported

Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn)

Ab initio calculations were employed to investigate M+ RG2 species, where M+ = Ca, Sr, Ba and Ra and RG= He–Rn. Geometries have been optimized, and cuts through the potential energy surfaces containing each global minimum have been calculated at the MP2 level of theory, employing triple-ζ quality basis sets. The interaction energies for these complexes were calculated employing the RCCSD(T) level of theory with quadruple-ζ quality basis sets. Trends in binding energies, De, equilibrium bond lengths, Re, and bond angles are discussed and rationalized by analyzing the electronic density. Mulliken, natural population, and atoms-in-molecules (AIM) population analyses are presented. It is found that some of these complexes involving the heavier Group 2 metals are bent whereas others are linear, deviating from observations for the corresponding Be and Mg metal-containing complexes, which have all previously been found to be bent. The results are discussed in terms of orbital hybridization and the different types of interaction present in these species

Spectroscopic characterization of the Zn(4s(2))center dot Ne[(1)Sigma(+)] and Zn(4s4p pi)center dot Ne[(1)Pi(1)] van der Waals states

The Zn(4s2)·Ne[1Σ+] and the Zn(4s4pπ)·Ne[1Π1] states have been characterized by laser-induced fluorescence spectroscopy. Bond lengths were determined from simulations of the partially-resolved rotational structure of the 1Π ← 1Σ+ transitions, while bond strengths were estimated from a Birge–Sponer extrapolation with allowance for consistent errors resulting from similar procedures in the analogous Cd·Ne and Hg·Ne transitions. The van der Waals bonding in these states is discussed briefly and compared to that in the analogous M·RG states, where M=Mg, Zn, Cd, Hg and RG=Ne, Ar, Kr, Xe