Article

Mg+ligand binding energies

NASA Ames Research Center, Moffett Field, CA 94035, USA
Chemical Physics Letters (Impact Factor: 2.15). 06/1991; 181(s 2–3):129–133. DOI: 10.1016/0009-2614(91)90344-9

ABSTRACT Ab initio calculations are used to optimize the structures and determine the binding energies of Mg+ to a series of ligands. Mg+ bonds electrostatically with benzene, acetone, H2, CO, and NH3 and a self-consistent-field treatment gives a good description of the bonding. The bonding in MgCN+ and MgCH+3 is largely covalent and a correlated treatment is required.

0 Bookmarks
 · 
16 Views
  • [Show abstract] [Hide abstract]
    ABSTRACT: Acetonitrile-solvated Mg+ complexes Mg+(NCCH3)n were produced in a pick-up source. The Mg+(NCCH3)n clusters were subjected to photodissociation in a time-of-flight reflectron mass spectrometer. Except for a minor reactive product Mg+-NC at short wavelengths, only nonreactive (or evaporation) fragments were observed from photodissociation of Mg+(NCCH3)n (n = 1–4). Action spectra of Mg+(NCCH3)n (n = 1–4) were recorded in the spectral region of 230–560 nm, which provide insight into the structure and photodissociation dynamics of the complexes. For all the complexes we studied, the ligands are believed to be in the first solvation shell. Both the evaporation and reaction processes occur on the ground state surfaces of the complexes. By using the DFT/B3LYP and CIS methods, the most stable ground-state structures and the excitation spectra for Mg+(NCCH3)1–3 were obtained. The ab initio predictions appear to be consistent with the experimental results.
    The Journal of Chemical Physics 09/2001; 115(10). · 3.12 Impact Factor
  • [Show abstract] [Hide abstract]
    ABSTRACT: The structures, binding energies, and vibrational frequencies have been determined for the ground and excited states of MgCH 3OH +. The vibrational frequencies are also reported for the four lowest electronic states of MgH 2O + to supplement our previous vertical excitation energies.
    Chemical Physics Letters 07/1992; 195(5):494-499. · 2.15 Impact Factor
  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: The structures, harmonic frequencies and binding energies for the ground states of Ca+–N2 and Ca2+–N2 are computed at several theoretical levels, including Møller–Plesset second-order perturbation with full electron correlation and density functional theory. The charge–quadrupole interaction yields linear geometries as minima for both complexes, while the C2v geometries are transition states. At the MP2 level, Ca+–N2 has a dissociation energy (De) of 5.3 kcal/mol and a Ca+–N bond distance of 2.78 Å. Ca2+–N2 has a dissociation energy (De) of 23.8 kcal/mol and a shorter metal–ligand bond of 2.48 Å.
    Chemical Physics Letters 10/1998; 295(3):204–210. · 2.15 Impact Factor