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  • 1
    ISSN: 0020-7608
    Keywords: Hylleraas-CI ; Be atom ; explicitly correlated wave function ; ground-state energy ; double-linked basis set ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hylleraas-configuration interaction (CI) calculations have been carried out with double-linked basis sets for the Be atom. Our best upper bound for the 1S ground state is E0 = -14.6673547Eh. Furthermore, upper bounds for the two lowest excited 1S states have been calculated.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 241-247, 1998
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0020-7608
    Keywords: Hylleraas-CI ; P states of 4He ; variance minimization ; upper and lower bounds ; perturbation theory ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Extensive Hylleraas-CI calculations for the lowest Po states of 4He were performed. The dependence of the variational energy values Eκ on the mass parameter κ given by κ=mHe2+/me- is discussed. Furthermore, lower bounds to Eκ were calculated using variance minimization.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 25-30, 1998
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 3
    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
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