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Ab Initio Molecular Orbital Studies of the Structure and Stability of the BeAl2F8 Complex

✍ Scribed by L. A. Curtiss; A. Heinricher


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
343 KB
Volume
22
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES


Ab initio molecular orbital studies of t
✍ L.A. Curtiss 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 653 KB

Ab initio moIecular orbital cakulations ha\e been carried out on various structures of the LiAlF4 complex using minimal and extended basis sets. A C2v structure u ith two fluorines in the bridge was found to be more stable than structures with one and three fluorines in the bridge\_ Migration of the

AB initio molecular orbital studies of t
✍ Ratnakar K. Gosavi; Otto P. Strausz 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 347 KB

Molecular geometry optimization of % 'A, ground and several singlet and triplet excited states of SiCl, have been carried out at the RHF SCF level with 6-31G' basis set. For the ground 'Ai state, the computed bond length (R(Si-Cl) = 2.096 A), bond angle (KlSiCl = 101.19") and harmonic vibrational fr

Ab initio molecular orbital studies of s
✍ Willem J. Bouma; Mark A. Vincent; Leo Radom 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 438 KB

## Abstract __Ab initio__ molecular‐orbital theory with the STO‐3G and 4‐31 G basis sets has been used to study the 1,3‐sigmatropic hydrogen rearrangements: propene→propene, formic acid→formic acid, and vinyl alcohol→acetaldehyde, and the1,5‐shifts:1,3‐pentadiene→ 1,3‐pentadiene and β‐hydroxyacrole

Ab initio molecular orbital studies of p
✍ A. L. Brower; J. R. Sabin; B. Crist; M. A. Ratner 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 207 KB

## Abstract A molecular LCAO Hartree‐Fock procedure was used to calculate total energies of axially stretched normal paraffins containing up to nine carbon atoms. The results are used to model the mechanical properties of polyethylene.

Ab initio molecular orbital study of the
✍ Henri Lumbroso; Giuseppe Concetto Pappalardo 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 500 KB

## Abstract The total dipole moments, molecular energies, and π‐electron densities for the linear and orthogonal pyrrole ⃛acetonitrile hydrogen‐bonded complexes were studied in the __ab initio__ valence bond framework using the minimal STO‐3G basis set. That the orthogonal conformation, although sl