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Modified PCILO method. II. Second-order energy and geometry of transition-metal halides by R. Boča; P. Pelikán is a Physics and Astronomy article available to read on EtoBox.

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## Abstract The modified PCILO method, for which the use of the Rayleigh–Schrödinger many‐body perturbation theory with the Møller–Plesset type of Hamiltonian partitioning is characteristic, has been extended to energy calculations of transition metal compounds. On the CNDO/2 level of the Hamiltonian approximation the energy and geometry of the ions Cu__X__~4~^2−^, __M__Cl~4~^2−^ and the molecules Cu__X__ (__X__ = F, Cl, Br; __M__ = Mn, Fe, Co, Ni, Cu) have been calculated. The comparison with MOLCAOSCF calculations (CNDO/2–UHF) shows that the localized bonding model used here can be regarded as a good zeroth‐order approximation describing the bonding situation in complexes of this type. The perturbation theory also provides an improvement of the harmonic force constants of the Cu__X__ molecules with respect to the SCF level of approximation.

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Author

R. Boča; P. Pelikán

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

1980

Language

EN

Field

Physics and Astronomy (Physical Sciences)