𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio study on the stability, geometry and electronic structure of the cyclopropenyl system

✍ Scribed by Tae-Kyu Ha; F. Graf; Hs.H. Gu¨istthard


Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
999 KB
Volume
15
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


An ab initio study of the stability and
✍ Paul G. Jasien; Clifford E. Dykstra 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 484 KB

Large basis and weIl\_correiated ab initio electronic structure cdlcuiations have been performed on the simple h&(I) salts, h&F2 and Mg2CI,. The electron withdrswing power of the halogens gives rise to significant metal-metal bonding and consequently these as yet unobservccl. univalent salts are cal

Ab initio theoretical study of the elect
✍ A.B. Sannigrahi; P.K. Nandi; P.von R. Schleyer 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 542 KB

The ground state electronic structures and dissociation energies ofthe dialkali halide cations MtM2X+ (M,, M, = Li, Na; X= F, Cl) have been calculated at the HF and post-HF (MPn) levels using a variety of basis sets. The calculated values are in good agreement with the corresponding experimental dat

Ab initio study on the stability of diam
✍ Christoph Heinemann; Walter Thiel 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 470 KB

Ab initio calculations at the SCF and correlated levels with triple-zeta doubly polarized basis sets are reported for several diaminocarbenes. Imidazol-2-ylidene, the prototype of the recently isolated stable carbenes, has a significantly higher singlettriplet splitting than the saturated analogue i

An ab initio study of the electronic str
✍ R. Ahlrichs; V. Staemmler 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 521 KB

Ab initio caIculatio~~ on the structure and geometry of the three isomers of NzH2 (Parzsdiimide, cifdiimide, and 1,ldihydrodiazine) were performed both on HT: and CI level using px..sLn basis sets with polarization functiotx The nuns uld cis isomers have singlet ground states; the tram isomer is fo

An AB initio study of the electronic str
✍ Nelson H.F. Beebe; John R. Sabin 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 492 KB

An ab initio LCGO MO SCF calculation using the Roothaan open-shell procedure was carried out on C202. The electronic structure and stability of the molecule is discussed.