𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio Hartree–Fock and multiple-scattering Xα calculation of the g factors for CuF2

✍ Scribed by Sven Larsson; Michael Hehenberger; Paulo Corrêa De Mello

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
366 KB
Volume
18
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Ab initio Hartree–Fock and multiple‐scattering wave functions are calculated for linear CuF~2~. These wave functions are used to calculate the spin–orbit coupling in a new way where the neglect of two‐ and many‐center terms is avoided and where experimental or calculated spin–orbit coupling constants for the atomic ions are used. The calculated value of g is too small by the MS__X__α method and too large by the ab initio method, indicating too much 3__d__–L interaction in the MS__X__α case and too little in the ab initio case.

📜 SIMILAR VOLUMES

Ab initio Hartree–Fock–Slater calculatio
Ab initio Hartree–Fock–Slater calculation of Tetrathiafulvalene (TTF) and the TTF1+ and TTF2+ ions
✍ M. Trsic; W. G. Laidlaw 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 364 KB

## Abstract The electronic structures of TTF, TTF^1+^, and TTF^2+^ are described by means of an __ab initio__ Hartree–Fock–Slater procedure with a double‐zeta STO basis. Electronic and photoemission spectra, bonding, and charge distributions are discussed and compared to experiments and previous ca

Ab initio Hartree-Fock calculations of e
Ab initio Hartree-Fock calculations of electronic wave functions for the c3πu state of H2
✍ Donald G. Truhlar 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 343 KB

## Abstract Theoretical electronic wave functions, potential curves, and expectation values of some one‐electron properties are given for the __c__^3^II~__u__~ state of the hydrogen molecule. The calculations are carried out by the matrix Hartree‐Fock method and use a 2‐center basis of Slater‐type

Ab initio calculation of the Franck-Cond
Ab initio calculation of the Franck-Condon factors for ionization of HF and DF to X 2Π and A 2Σ+ states
✍ Ivo Cacelli 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 632 KB

Franck-Condon factors for vibronic transitions from the ground states of the HF and DF molecules to the X 'TI and A 'Z\* states of the corresponding parent ions are computed in the Born-Oppenhcimcr approximation. The distribution of these Franck-Condon factors between bound and unbound vibrational