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An accurate DV Xα investigation of the electronic structure of bis (2,4-pentanedionato) palladium(II)

✍ Scribed by M. Casarin; A. Vittadini; G. Granozzi; I. Fragalà; S.Di bella

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 339 KB
Volume: 141
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)85007-8

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✦ Synopsis

Several numerical calculations within the discrete variational Xru framework have been carried out on bis(2,4_pentanedionato)palladium( II) in order to find the best basis set and potential representation. Theoretical results have been compared with recently published ab initio calculations and UV photoelectron (PE) data. Ionization energies calculated using the transition state procedure, evaluated using an extended basis set and a multipolar expansion for the potential, agree well with PE ionization energy (IE) data. On this basis a slightly modified assignment of the PE spectrum of the title molecule is proposed.

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