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  • 1
    Electronic Resource
    Electronic Resource
    Finite-field many-body perturbation theory II. SD-MBPT study of the nuclear charge dependence of the electron correlation contribution to the dipole polarizability of 10-electron atomic systems (1982)
    Springer
    Theoretical chemistry accounts 61 (1982), S. 485-504 
    Details
    ISSN: 1432-2234
    Keywords: Finite-field many-body perturbation theory ; Dipole-polarizability ; Nuclear charge dependence ; 10-Electron atomic systems ; F− ; Ne ; Na+
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The finite-field many-body perturbation theory limited to intermediate states involving single and double substitutions in the reference HF determinant is applied to the calculation of dipole polarizabilities of 10-electron atomic systems. The nuclear charge dependence of the convergence of the SD-MBPT series for correlation corrections to the dipole polarizability is investigated. It is concluded that the fourth-order SD-MBPT scheme is quite appropriate for neutral and positively charged species. For negatively charged systems the convergence of the SD-MBPT series becomes much poorer and including higher-order substitutions may be necessary. The role of the renormalization contributions to the SD-CI polarizability results is also considered. It follows that the corresponding data need to be corrected for the erratic treatment of unlinked clusters. The size inconsistency effects make quite important contributions to the SD-CI values of the correlation corrections to dipole polarizabilities.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549039
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  • 2
    Electronic Resource
    Electronic Resource
    Finite-field many-body perturbation theory IV. Basis set optimization in MBPT calculations of molecular properties. Molecular quadrupole moments (1983)
    Springer
    Theoretical chemistry accounts 63 (1983), S. 69-82 
    Details
    ISSN: 1432-2234
    Keywords: Finite-field many-body perturbation theory ; Basis sets ; Quadrupole moments ; Quadrupole polarizabilities ; H2 ; FH
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The choice of truncated basis sets and their optimization for MBPT calculations of molecular properties are discussed. It is pointed out that computing the correlation corrections to some kth order property by using the MBPT approach requires the knowledge of accurate perturbed orbitals through the kth order. Hence, it is argued that the basis set functions can be optimized with respect to the perturbed energies calculated within the coupled Hartree-Fock method. The proposed procedure is illustrated by MBPT calculations of quadrupole moments of H2 and FH. Additionally, also some estimates of the quadrupole polarizability tensor components for these molecules are obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549156
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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