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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical study of the electronic structure of the BaH molecule (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7646-7655 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic structure of BaH is investigated using a 10-electron relativistic pseudopotential on Ba, frozen core configuration interaction (CI) with three active electrons and core-polarization potential. Fine structure is taken into account with a semiempirical spin–orbit operator. The electronic properties of all states dissociating into Ba(6s2,6s15d1,6s16p1) +H(1s) are obtained and generally found in agreement with experiment within 0.03 A(ring) for equilibrium distances, 300 cm−1 for transition energies, 30 cm−1 for vibrational frequencies, except for the D 2Σ+ state. The methodology used in this work is discussed in the light of the results presented here.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462365
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic properties of mixed barium–oxygen clusters (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6228-6236 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ionization potentials of BanOm clusters (2≤n≤13,m≤n) have been measured by one photon ionization. These measurements, combined with relative abundances observed in mass spectra recorded under low (direct ionization) and high (dissociative ionization) laser intensity, allow to derive general trends in the evolution of the structure and stability of barium–oxide clusters. Stoichiometric clusters (BaO)n exhibit a very fast transition toward the ionic bulk barium–oxide structure while suboxides BanOn−1 exhibit a completely different behavior. In the small size range (n〈9,m〈5), the evolution of the electronic properties does not show any regular behavior. In particular, BanO3 present very low ionization potentials while, on the opposite, the ionization potentials of BanO4 clusters are relatively high. On the other hand, beyond n≥9, the evolution of the electronic properties is rather smooth and a specific structural transition is observed when the oxygen/barium ratio increases. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481221
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical electronic structure of the lowest-lying states of the LaF molecule (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3715-3720 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: CAS-SCF/MRCI calculations have been performed for nine molecular states in the representation 2S+1Λ(+) (neglecting spin–orbit effects) for the molecule LaF. The corresponding 20 molecular states in the representation Ω(+/−) (including spin–orbit effects) have been calculated using a semiempirical spin–orbit pseudopotential built up for lanthanum. Calculated potential energy curves and spectroscopic constants are reported. To the best of our knowledge they are the first ones from ab initio methods for the excited states of LaF. Comparison to recent experimental data display a good agreement with averaged discrepancies ΔTe=95 cm−1, ΔRe=0.033 Å, and Δωe=5 cm−1. Predictions are provided for the new triplet transitions under investigation in our laboratory involving the excited state (2)3Π as well as for the yet unobserved state (1)3Σ+. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1493769
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic structure of BaLi. I. Theoretical study (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 938-944 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results of the first theoretical study of the electronic structure of all the molecular states of BaLi dissociating into the six lowest limits Ba+Li are reported. The method used is similar to that used previously with success to describe the molecule BaH [J. Chem. Phys. 96, 7646 (1992)]. For the bound states 2,4Λ(±) (spin–orbit effects neglected) and Ω(±) (spin–orbit effects included), all previously unknown values of a set of spectroscopic constants are displayed. They have been very helpful in the analysis of the (2)2Π→X 2Σ+ system of BaLi recently observed in our laboratory and presented in the following paper. An agreement of ≈1.5% for the energy Te of the (2)2Π state, as well as for rotational constants Bv=0 of both states (2)2Π and X 2Σ+ and of ≈9% for the spin–orbit parameter Av=0 of the (2)2Π state, is obtained between theoretical predictions and experimental observations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466575
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  • 5
    Electronic Resource
    Electronic Resource
    Static dipole polarizability of small mixed sodium–lithium clusters (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 5568-5577 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have measured the static dipole polarizability of Nay−xLix clusters (with y=2, 3, 4, and 8) by molecular beam deflection technique. For a given size, the polarizability of pure lithium clusters is smaller than the polarizability of pure sodium clusters. For mixed clusters, a smooth decrease in the polarizability is observed as the proportion of lithium atoms increases. For the NaLi molecule, both experimental permanent dipole and average polarizability have been obtained. Experimental results are compared to results of density functional theory and configuration interaction single and double (CISD) ab initio calculations. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478455
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