𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio studies on calicene

✍ Scribed by B. A. Hess Jr; L. J. Schaad; C. S. Ewig; P. Čársky


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

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio studies on polymers. VII. Poly
✍ Alfred Karpfen; Anton Beyer 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 490 KB

The structure of an isolated, infinite polyoxymethylene chain has been investigated with the aid of the ab initio crystal orbital method applying a basis set of double-zeta quality. Restricting the primitive unit cell to a single CH2O group, conformational potential curves as a function of the torsi

Ab initio studies on polymers: all-trans
✍ Alfred Karfen 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 384 KB

Ab initio crystal orbit31 ca1cuIation.s have been performed on the orgzmic poIymerpo?ymerhineimine. A structure with ~c=,I = 1.159 A, rC\_N = 1.388 A, 'C-H = 1.095 A. and L CNC = 121.0° has been found to yieId the lowest rod energy per unit cell for the aII-tmns conformation. Hence, poIymethineimine

Ab initio studies on infinite linear hyd
✍ Alfred Karpfen; Peter Schuster 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 547 KB

Ab initio crystal orbital calculations on linear infinltc chains of hydrogen fluoride and MO calculations OR HF and the lincar dimer have been pcrformcd. Equihbrium gcomctries, force conctants, band structure%, densities ofstatcs and Ion& tudmal phonon disperdons arc prercnted, and compared with the

Ab initio study on the AlOH/HAlO system
✍ F. Hirota; M. Tanimoto; H. Tokiwa 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 392 KB

The structure of the AIOH molecule is investigated by the ab initio SCF and MP3 methods. The 6-311G and well-tempered Gaussian-type basis seta are supplemented by triple polarization functions. The most stable geometry is a bent form, with an AlOH angle of 163", The potential energy curve for H rear

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