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  • 1985-1989  (5)
  • 1
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    Theoretical dipole moments for the first-row transition metal hydrides (1986)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: Spectroscopic parameters (D sub e, r sub e, mu) are determined for the first-row transition metal hydrides using better than DZP basis sets at the modified coupled pair functional (MCPF) level. Extensive comparisons between MCPF and complete-active space self-consistent field (CASSCF)/MRCI calculations with natural orbital iterations, and studies with more extensive basis sets, show this level of treatment to supply an accurate and cost-effective treatment of these systems. For the transition metal hydrides, the bonding can arise from either the 3d(n)4s(2) or 3d(n + 1)4s(1) atomic asymptotes, or a mixture of both. Since the dipole moment arising from these two bonding mechanisms is very different, the dipole moment is found to be directly related to the 3d population. Thus, the magnitude of the dipole moments provides a sensitive test of the wave function, and gives insight into the nature of the bonding.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Journal of Chemical Physics (ISSN 0021-9606); 85; 2850-286
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  • 2
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    Theoretical research program to study transition metal trimers and embedded clusters (1985)
    In:  CASI
    Details
    Publication Date: 2019-06-28
    Description: Small transition metal clusters at a high level of approximation i.e. including all the valence electrons in the calculation and also including extensive electron correlation were studied. Perhaps the most useful end result of these studies is the qualitative information about the electronic structure of these small metal clusters, including the nature of the bonding. The electronic structure studies of the small clusters are directly applicable to problems in catalysis. From comparison of dimers, trimers and possibly higher clusters, it is possible to extrapolate the information obtained to provide insights into the electronic structure of bulk transition metals and their interaction with other atoms and molecules at both surface and interior locations.
    Keywords: METALLIC MATERIALS
    Type: NASA-CR-176948 , NAS 1.26:176948
    Format: application/pdf
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  • 3
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    Calculated ground state potential surface and excitation energies for the copper trimer (1986)
    In:  Other Sources
    Details
    Publication Date: 2019-07-12
    Description: In the context of their relevance to catalysis and to materials science problems, transition metals and transition metal (TM) compounds are currently of considerable interest, and studies have been conducted of the copper trimer, Cu3. The present investigation is concerned with a study of the ground state surface and several groups of excited states in order to improve the understanding of the spectroscopy of Cu3. Differences of the current study from previous investigations are related to an employment of larger basis sets and a more extensive electron correlation. This was done with the objective to obtain a more accurate definition of the ground state surface. Features of the bonding in the copper dimer are considered to obtain a basis for an understanding of the copper trimer. Attention is given to calculational details, the ground state surface, and calculated vertical excitation energies. The results of SCF/SDCI calculations are reported for portions of the ground surface, for two groups of excited states, and for the ionization potential of Cu3.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 84; 2734-274
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  • 4
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    On 3d bonding in the transition metal trimers - The electronic structure of equilateral triangle Ca3, Sc3, Sc3(+), and Ti3(+) (1985)
    In:  Other Sources
    Details
    Publication Date: 2019-07-12
    Description: It is pointed out that transition metals and transition metal (TM) compounds are currently of considerable interest because of their relevance to catalysis and to materials science problems such as hydrogen embrittlement and crack propagation in metals. The present paper is concerned with complete active space Self-Consistent Field (SCF) externally contracted configuration interaction (CASSCF/CCI) calculations for the low-lying states of Sc3 and Sc3(+). A comparison is conducted regarding the bonding in the Ca3, Sc3, and Cu3 molecules. This comparison makes it possible to predict general trends for the TM trimers. Attention is given to the qualitative features of the bonding in the TM trimers, the basis sets and other technical details of the calculations, the calculated results for Sc3 and Sc3(+), and conclusions from this work.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Journal of Chemical Physics (ISSN 0021-9606); 83; 5735-574
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  • 5
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    Calculated electric dipole moment of NiH X2Delta (1985)
    In:  Other Sources
    Details
    Publication Date: 2019-07-12
    Description: A calculated dipole moment of 2.39 D at R sub e = 2.79 a sub 0 is reported, obtained from complete active space SCF/configuration interaction calculations plus one natural orbital iteration. The calculation is in good agreement with the experimental value of 2.4 + or - 0.1 D measured for the lowest vibrational level. In agreement with Gray et al. (1985), it is found that the dipole moment is strongly correlated with the 3d electron population; the good agreement with experiment thus provides verification of the mixed state model of NiH. It is concluded that the electric dipole moment of NiH is a sensitive test of the quality of the NiH wave function.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 83; 5351
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