Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Description of ligand field splitting in terms of density functional theory: Calculations of the split levels of the 2F5/2 and 2F7/2 subterms in CeO and CeF under the weak field coupling scheme (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 3479-3488 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new method of calculating the split levels of the spectroscopic subterms of lanthanide ions under the weak field coupling scheme was formulated based on the density functional theory (DFT) and ligand field theory. To construct the ligand field potential acting on the 4f electrons of a lanthanide compound, the potential of the molecule was obtained by DFT calculations, the 4f-electron contributions to the potential were removed, and the pseudopotentials of the ligands were added to include the Pauli repulsion between the 4f electrons and ligand electrons. The ligand field potential thus obtained includes the effects of the metal-ligand overlap and covalency on ligand-field splitting. This method was tested by calculating the split levels of the 2F5/2 and 2F7/2 subterms associated with the 4f16s1 and 4f16s2 configurations of CeO and CeF, respectively. Our results are in excellent agreement with experiment and indicate that the split levels of lanthanide compounds can be calculated accurately using our method. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475747
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    The atom in a molecule: A density matrix approach (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 1704-1711 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A method based on first-order density matrices is proposed to define an atom in a molecule, which is in accord with a previously given definition using density functional theory. The promotion energy Ep is expressed in terms of a defined division function α(r). By minimizing Ep with respect to α(r), one can obtain α(r), by which an atom in a molecule is uniquely determined. It is shown that such an "atom'' satisfies a local virial theorem, depicted intuitively, Some other properties of the atom in a molecule are also discussed. Comparison is made with a definition due to Bader, and an approximate but simple approach to determine an atom in a molecule is proposed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450468
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Electronic structure and chemical bonding of a series of rare earth metal clusters R7X12Z (1992)
    s.l. : American Chemical Society
    Inorganic chemistry 31 (1992), S. 4829-4833 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00049a021
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    A method for population and bonding analyses in calculations with extended basis sets (1997)
    Springer
    Theoretical chemistry accounts 95 (1997), S. 81-95 
    Details
    ISSN: 1432-2234
    Keywords: Population analysis ; Bond order ; AOIM ; Basis set
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A method for population and bonding analyses in the calculations with extended basis sets is proposed. The definition and evaluation method of the atomic orbitals in molecular environments (AOIMs) are described. It is shown that the AOIMs can be divided into two subsets, the strongly occupied minimal compact subset {AOIM}B and the very weakly occupied “Rydberg” subset {AOIM}R, according to the orbital population obtained from Mulliken analysis with AOIMs as basis sets. The viewpoint of “molecular orbitals consisting of minimal atomic orbital sets” can be optimally realized in terms of {AOIM}B. The Mulliken population based on AOIMs is reasonable and fairly stable to changes of basis sets. The Mayer bond orders calculated based on {AOIM}B are quite stable to the changes of basis sets; therefore they can be used to measure objectively the contribution of individual atomic orbitals to bonding.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02341693
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS (1997)
    Springer
    Theoretical chemistry accounts 96 (1997), S. 75-83 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Relativistic effects ; Density functional theory ; Beijing Density Functional ; Lanthanide diatomics ; Atomic orbitals in molecules
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. A four-component density functional program package (Beijing Density Functional), suitable for the calculation of total-energy-related chemical properties of systems containing heavy atoms, was developed. The code is based on modern sophisticated exchange-correlation functionals and was applied to calculate the spectroscopic constants of the lanthanide diatomic molecules of EuO, EuS, YbO and YbS. It is suggested that the experimental bond lengths for EuS and YbS, derived from empirical interpolations, need to be revised. Relativistic effects on the electronic structure are discussed and compared with results from previous work. The involvement of the lanthanide valence orbitals in chemical bonding is investigated with a newly developed population and bonding analysis approach.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050207
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    A method for population and bonding analyses in calculations with extended basis sets (1997)
    Springer
    Theoretica chimica acta 95 (1997), S. 81-95 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Population analysis ; Bond order ; AOIM ; Basis set
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  A method for population and bonding analyses in the calculations with extended basis sets is proposed. The definition and evaluation method of the atomic orbitals in molecular environments (AOIMs) are described. It is shown that the AOIMs can be divided into two subsets, the strongly occupied minimal compact subset {AOIM}B and the very weakly occupied “Rydberg” subset {AOIM}R, according to the orbital population obtained from Mulliken analysis with AOIMs as basis sets. The viewpoint of “molecular orbitals consisting of minimal atomic orbital sets” can be optimally realized in terms of {AOIM}B. The Mulliken population based on AOIMs is reasonable and fairly stable to changes of basis sets. The Mayer bond orders calculated based on {AOIM}B are quite stable to the changes of basis sets; therefore they can be used to measure objectively the contribution of individual atomic orbitals to bonding.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050185
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...