𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Restricted hartree—fock calculations on GeH2 and SnH2

✍ Scribed by Gottfried Olbrich

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
273 KB
Volume
73
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Instrtut fur StralderrcJ~etme ml Ala_\ Piarlck Itrstltut jiir h'oliletlforsc~ilo~g,

04330 ~h~llzerrn a d Ruler, West Gernlarly Rccetvcd 31 March 1980 Ab motto calculattons usmg basts sets of double-zeta qualtty m the valence regton were performed for GeH2 and SnH2 rn the 'Al and 3B1 states The gcometrtcs found arc very srmdar to those of StHa m the respectrve states. By compartson of the calculated encrgtes of GeH2 and SnH2 vrth those of CH2 and SrH2 the smglet-trrplet separattons of the former are cstrmated to be about 25 kcal/mol. A further estrmate of the heats of formatton furrushes roughly the same stabthty as of sItI2

📜 SIMILAR VOLUMES

On the behaviour of exchange in restrict
On the behaviour of exchange in restricted hartree-fock-roothaan calculations for periodic polymers
✍ Lucjan Piela; Jean-Marie André; Joseph G. Fripiat; Joseph Delhalle 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 806 KB

Analysis of the restrIcted Hartree-Fock (RHF) ewhange potentml IS presented. In po1ymer.c chams, a reIatmn between the short-rangeness of the exchange and the ener\_w gap IS observed. In metalhc systems, the exchange IS of long-range and correlation corrections are expected to be unportant The vahdl