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  • 1
    Electronic Resource
    Electronic Resource
    Accurate nonrelativistic energies for 2Pe states of the Li isoelectronic series (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 77-88 
    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: Highly accurate upper bounds for several 2Pe states of the Li isoelectronic series obtained by extensive Hylleraas-Cl calculations are given. The best value for the 22Pe state (1s2p2) of Li is -5.21373920 au. The evaluation of the occurring integrals is given explicitly. Additionally, we present some expectation values and isotope energies of the Li isoelectronic series. © 1997 John Wiley & Sons, Inc.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Accurate nonrelativistic energies for 2Po states of the Li isoelectronic series (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 107-116 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: With large Hylleraas-configuration interaction (CI) basis sets highly accurate upper bounds for the lowest 2Po states of the Li isoelectronic series up to Ne are given. The corresponding Hamiltonian H and the operator Σi 〈 j, ▿i ▿j are transformed into nonorthogonal coordinates expressed in interparticle and angular terms. The evaluation of the occurring integrals is reduced to the calculation of well-known auxiliary integrals. Furthermore some expectation values and isotope energies are calculated. The isotope energies are obtained using perturbation theory in first-order approximation. © 1997 John Wiley & Sons, Inc.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
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