𝔖 Bobbio Scriptorium
✦   LIBER   ✦

AB initio SCF LCAO MO Calculations on styrene

✍ Scribed by Jan E. Almlöf; P. Ulf Isacsson; P. Johan Mjöberg; Wiktor M. Ralowski


Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
254 KB
Volume
26
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


LCAO MO SCF calculations on ClO2F3
✍ B.M. Rode; A. Engelbrecht 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 154 KB

Semi-cmpiriwl SCF calculntions fCNDO/7-) of the trigonnl-bipyramidal molecule ClOzF3 proved the Czv cont$,uration to hnvc the highest strtbilizntion, in accord wiih empirical rules, and with an interpretation of the IR sFecrntm of :1 wry recent first preparation of th!; compound. 1. lritroduction Qu

Cyclooctatetraene and related systems. A
✍ G. Wipff; U. Wahlgren; E. Kochanski; J.M. Lehn 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 334 KB

Minimal basis set non-empiricral SCF LCAO MO calculations on cyclooctatetiaene I, its &anion11 and its bicyclic valence tautomer III kad to i: ring inversion barrier of 17.8 kiral/mde for the ptient molecu!+ a phnar D,h structure for the dianion, and an energy difference of 3.9 kuijmok: bchveen I an

SCF LCAO MO calculations on ClO4−, HCl a
✍ H. Johansen 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 636 KB

Ab initio SCF MO calculations with gauss&-type orbit& have been '@formed on the perchlorate ion. The results correlate very well with those obtained from recent photoe~ec~on spectra, and they have been compared to remulti Llomputed u&g the &attered-wave method. The influence of chlorine 3d orbit& in

AB initio SCF LCAO MO study of the HOH…C
✍ Lucjan Piela 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 312 KB

Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and

SCF LCAO MO calculation for MnO−4
✍ Helge Johansen 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 474 KB

Ab initio SCF !\_CAO MO calculations, using gaussian-type functions and large basis sets with ncnr Hartree-Fock accuracy, have been carried out for the ground state of the permnnganate ion. The largest calculation performed ap plied 203 primitive gaussians.