𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Nonrelativistic and quasirelativistic model potential calculations on AgH and Ag2

✍ Scribed by M. Klobukowski

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
802 KB
Volume
4
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

The major relativistic effects are included into the model potential (MP) method of Bonifacic and Huzinaga. The effects are incorporated on the level of Cowan and Griffin's relativistic Hartree-Fock (RHF) method. The model potential parameters are determined using the results of nonrelativistic Hartree-Fock (NHF) and RHF calculations. A new scheme of selection of the basis functions for use in atomic and molecular MP calculations is proposed. To obtain agreement with the Hartree-Fock calculations on AgH and Agz, the 4p shell has to be included explicitly in the MP calculations. The explicit treatment of the 4p electrons and the resulting reduction of the core size are necessary in order to overcome difficulties with approximate representation of the large 4p-4d core-valence interactions on the MP level.

📜 SIMILAR VOLUMES

A model calculation on the electronic st
A model calculation on the electronic structure of Ni-Cu and Pd-Ag alloys
✍ Hisayoshi Kobayashi; Masaru Yamaguchi; Satohiro Yoshida 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 413 KB

The electromc structure of NI-Co and Pd-Ag alloy surfxcs IS mvestIfated b) the CNDO/Z tght-bmdmg method In both MJoys, the VlllB and IB metal atoms iorm the mdepcndcnt d sub-bands. whtch tsquahtatwely conswent ulth the calcuhtlons by the coherrnt-potentul approumauon and wth photoermsslon spectrosco

Interaction of Ca2+ and Mg2+ with Ionoph
Interaction of Ca2+ and Mg2+ with Ionophores Studied by Using a Pair-Potential Model Based on ab initio Calculations
✍ Martin Welti; Ernö Pretsch; Enrico Clementi; Wilhelm Simon 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 German ⚖ 559 KB

## Abstract Atom pair potentials are obtained from __ab initio__ SCF‐LCAO‐MO calculations for model complexes of Mg^2+^ and Ca^2+^ with __N__, __N__‐dimethylacetamide, and malonamide. The SCF‐LCAO‐MO interaction energies for 271 complexes of Mg^2+^ and 271 complexes of Ca^2+^ with these amides were

Electrostatic potential calculations on
Electrostatic potential calculations on crystalline TiO2: The surface reducibility of rutile and anatase
✍ J. Ivoning; R.A. van Santen* 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 569 KB

From calculations of the electrostatic potential at the most densely packed rutile (110) and anatase (001) crystal faces. greater reducibility of the coordinatively unsaturated Ti4' \_ Ions at the rutile surface than at the anatase surface is predicted. Consequently, the intrinsic hewis acidity of c