✦ LIBER ✦

The HF-AlF3 gas-phase complex: An ab initio molecular orbital study

✍ Scribed by Gudrun Scholz; Joachim Sauer; Dirk-henning Menz

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 295 KB
Volume: 156
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87095-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The vapour-phase complex AlF3(HF)2: an a

The vapour-phase complex AlF3(HF)2: an ab initio molecular orbital study

✍ A. Burkhardt; U. Wedig; G. Scholz; D. Menz 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 332 KB

The structure of the complex AIF,( and its inherent bonding have been studied using Hartree-Fock calculations with extended basis sets like DZP and TZ2P. The calculations result in a six-membered cyclic structure for the local mmimum. The six-membered ring is built of two weakly deformed HF molecule

The vapour phase complex HFAlF3. A new

The vapour phase complex HFAlF3. A new ab initio molecular orbital study

✍ L.A. Curtiss; G. Scholz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 363 KB

The vapour phase complex HFFeF3. An ab

The vapour phase complex HFFeF3. An ab inition molecular orbital study

✍ G. Scholz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 378 KB

Similar to the HF-AlF, complex, the HF-FeF3 complex was found to have a C, structure. The HF and FeF3 subunits are nearly undistorted and connected via a long Fe-F bond ( IZ 208 pm, MP2 level). The HF subunit has a nearly free rotation about the FeF3 subunit.

Rotational barrier of the allylcopper co

Rotational barrier of the allylcopper complex. An ab initio molecular-orbital study

✍ M. Merchan; R. Gonzalez-Luque; I. Nebot-Gil; F. Tomas 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 364 KB

Ab initio molecular orbital study of OH−

Ab initio molecular orbital study of OH−(H2O)n in the gas phase

✍ Masao Masamura 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 160 KB 👁 2 views

An ab initio molecular orbital study of

An ab initio molecular orbital study of the SN2 reaction of H− with HF

✍ Paul Baybutt 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 326 KB

Ab ioitio SCF MO ulculahons have been performed,for the reactants, products and reaction complex in the title rewtion. The infiuence of diffke and polarization basis functions in determining the presence of a reaction barrier was investigated. No barrier to the fonvard or reverse reactions was found