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  • Computational Chemistry and Molecular Modeling  (2)
  • PACS: 42.62.Be; 78.47.+p; 81.15.Fg  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Analysis of hydroxyapatite laser ablation plumes in a water atmosphere (1998)
    Springer
    Applied physics 67 (1998), S. 289-294 
    Details
    ISSN: 1432-0630
    Keywords: PACS: 42.62.Be; 78.47.+p; 81.15.Fg
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: 4  m/s, shows the development of a shock wave in its front, resulting from the interaction between the species released from the target and the background gas. The water vapor slows down this component up to values of about 3×103 m/s following a behavior that can be well described by the dynamics of a spherical shock wave. The low intensity of emission of the second component has not allowed us to analyze its dynamics. The third and slowest component expands at a constant velocity of 5×102 m/s and is constituted by hot particulates leaving the target. Spectra recorded in the shock front have shown the presence of emission lines arising from Ca I, Ca II, P I and some impurities, and two strong emission bands that can be assigned to some sort of calcium oxide.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s003390050773
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  • 2
    Electronic Resource
    Electronic Resource
    Study of the plume generated by Nd:YAG laser ablation of a hydroxyapatite target (1999)
    Springer
    Applied physics 69 (1999), S. S183 
    Details
    ISSN: 1432-0630
    Keywords: PACS: 42.62.Be; 78.47.+p; 81.15.Fg
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract. The plume generated by Nd:YAG laser ablation of a hydroxyapatite target has been investigated in vacuum and at 0.1 and 0.2 mbar of water vapor. The investigation has been carried out by means of fast intensified CCD imaging with the aid of bandpass interferential filters that allow the following single species to be isolated: neutral calcium, calcium oxide radicals and neutral oxygen. Results obtained in vacuum reveal that expansion takes place at a constant velocity of about 2×104 m/s for the atomic species and about 3×103 m/s for the molecular ones and that emission is completely dominated by emissive neutral calcium. When ablation is carried out in a water atmosphere, the background gas confines the species in the leading edge of the plume, which results in the formation of a planar shock wave at 0.1 mbar and a spherical shock wave at 0.2 mbar. Comparison of the images with those obtained at 0.1 mbar of Ne has revealed the existence of chemical reactions between the plume and the water atmosphere, leading to the formation of calcium oxide radicals. In that case, plume emission is dominated by these molecular species.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s003390051380
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    A study of the molecular orbital localization into an extended Hartree - Fock approach: Application to the BeH2 ground state (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 493-504 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), “projected” on the singlet ground state. A procedure for determining the MOs is given and applied to the BeH2 ground state. Equivalent split shell and localized MOs are found. The Be orbitals are seen to exhibit sp hybridization and the localized valence MOs are found to produce - 13.7 kcal/mol localization energy. Multistructural calculations are carried out and show that the present approach is able to describe localized and well-oriented bonds whenever the molecule under study presents only a single well-defined nonresonant chemical structure. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    Ground-state and some excited states of Li2 by the half-projected Hartree-Fock method (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 54 (1995), S. 305-311 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The half-projected Hartree-Fock wave function (HPHF) is one of simplest models for introducing some electronic correlation effects. In this model, the wave function is built up with only two Slater determinants. This simple form suggests its application for the direct determination of singlet excited states. On the other hand, because the HPHF model does not mix singlet and triplet states with Ms = 0, it can be used for determining independently singlet and triplet states without any mutual contamination. In the present work, we applied this model to determine nine electronic states of the lithium molecule; one of them exhibits even the same symmetry of the fundamental one. For this purpose, the 6-311G(d) basis was used. Potential energy curves were determined and some spectroscopic constants derived. The numerical results were compared with the available experimental data, as well as with other theoretical values. © 1995 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560540506
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    Paper (German National Licenses)
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