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Comparison of the widely used HF pseudo-potentials: MH+ (M = Fe, Ru, Os)

✍ Scribed by T. Leininger; J.-F. Riehl; G.-H. Jeung; M. Pélissier

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
496 KB
Volume
205
Category
Article
ISSN
0009-2614

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✦ Synopsis

We compared the molecular characteristics of the cation of diatomic metal hydrides of the group-8 atoms (FeH+, RuH+, OsH* ) calculated with the HF pseudo-potentials of Christiansen et al., Hay and Wadt, St011 and Preuss et al., and others. Atomic basis functions of comparable quality optimized for each pseudo-potential were used, and extensive configuration interactions were done. Ahhounh similar numbers were obtained for the spectroscopic constants and the wavefunctions in most cases, substantial deviations were shown for some.

📜 SIMILAR VOLUMES

Comment on “comparison of the widely use
Comment on “comparison of the widely used HF pseudo-potentials: MH+ (M = Fe, Ru, Os)”
✍ Dirk Andrae; Michael Dolg; Hermann Stoll; Walter C. Ermler 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 340 KB

It is shown through caloulations of the ionization energies of the Fe and Ru atoms that errors attributed to pseudo-potential defects in a recent paper by Leininger et al. [Chem. Phys. Letters 205 (1993) 3011 are due, instead, to shortcomings of their valence-interaction treatment. ' Present address

Reply to comment on “comparison of the w
Reply to comment on “comparison of the widely used HF pseudo-potentials: MH+ (M = Fe, Ru, Os)”
✍ T. Leininger; J.-F. Riehl; G.-H. Jeung; M. Pélissier 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 163 KB

Table of our paper showing calculated ionization energies of Fe, Ru and OS is given with correction. It is emphasized that the energy characteristics calculated using a pseudo-potential should be compared with other pseudo-potential or all-electron values calculated with a comparable basis set.