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Pseudopotential calculations of the geometry and ionization energies of palladium(II) acetylacetonate

โœ Scribed by Neil A. Burton; Ian H. Hillier; Martyn F. Guest; John Kendrick

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
327 KB
Volume
155
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Using non-local pseudopotential operators to describe the core electrons, the geometry of palladium (II) acetylacetonate has been obtained at the RHF level. The valence ionization energies of this molecule have been calculated using the Zph-TDA method and yield an assignment of the PE spectrum in agreement with experiment.

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โœ Minh Tho Nguyen ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 403 KB

The structure and energetics ofthe formyl anion have been determined using ab initio MO calculations. Employing an empirical correction on the directly computed values, the following geometrical parameters (rO) are predicted for HCO-: r(CO)=l.236~0.002~,r(CH)=1.221~0.006~and~HCO=109.8f1".AttheUMP2/6