✦ LIBER ✦

Molecular orbital calculation of spin-orbit splittings in some halogeno-compounds

✍ Scribed by M. Liška; P. Pelikán; P. Čerany; L.Turi Nagy

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 390 KB
Volume: 72
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(81)85018-1

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Octahedral hybridization of hydrogenic o

Octahedral hybridization of hydrogenic orbitals in molecular orbital and ligand field calculations

✍ S. G. Schulman 📂 Article 📅 1971 🏛 John Wiley and Sons 🌐 English ⚖ 215 KB

Representations of atomic virtual orbita

Representations of atomic virtual orbitals for use in semi-empirical molecular orbital calculations

✍ Joyce H. Corrington 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 537 KB

In semi-cmpiricnl molcculnr orbital cnlculntions it is frcqucntly desirable to include in the basis set of atomic orbitals low energy virtual atomic orbitnls. Criteria for representing the spectroscopically obscrvcd virtual orbitxls by single Slnter-type orbitnls @TO) are discussed. Representations

Relativistic molecular orbital theory of

Relativistic molecular orbital theory of zero-field splittings in triplets

✍ David A. Case 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 522 KB

On the use of frozen orbitals in molecul

On the use of frozen orbitals in molecular orbital cluster calculations: Cl on Si(111)

✍ J. Masip; J. Rubio; F. Illias 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 267 KB

Molecular orbital calculation of structu

Molecular orbital calculation of structures and spin densities of AsCl3− and AsF3−

✍ P.K. Mehrotra; J. Chandrasekhar; S. Subramanian; P.T. Manoharan 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 615 KB

Molecular orbital calcuJn~Jons were performed using the WA0 MO iterative extended Hiickel procedure on the 27 valence eIectron species AsFF and .4sCl~-. It was fobnd that thecx-y predicts the shape and unpaired spin-density distiibutian fiirly weIL The met!lod i; potentially useful especially since

Heats of formation of AIIBVI intermetall

Heats of formation of AIIBVI intermetallic compound semiconductors as a function of atomic spin-orbit splittings

✍ K.N. Saxena 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 177 KB

An empirical reIation based on atomic spin-orbit splitting of the bonded atoms has been proposed for heats of formation of 2-6 compounds. The relation gives results in close agreement with experimental data.