𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio quantum mechanical vibrational analysis of the dimeric A2X6 molecules (A  Al, Ga; X  Cl, Br, I)

✍ Scribed by Martin Ystenes; Nina Westberg; Beate K. Ehrhardt


Book ID
108008873
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
794 KB
Volume
51
Category
Article
ISSN
1386-1425

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio quantum mechanical vibrational
✍ Beate Katrin Ystenes; Martin Ystenes; Gudrun Scholz 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 513 KB

Bond lengths and vibrational frequencies are calculated for the title compounds at the SCF level using various basis sets. For AIF 3, A1CI3, AIBr 3 and GaCI 3 also MP2 calculations are included. For some of these molecules, in particular for their out-of-plane vibrations, it appears that the calcula

Ab initio quantum mechanical vibrational
✍ Martin Ystenes; Nina Westberg 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 465 KB

Ab initio scaled quantum mechanical vibrational analyses have been performed for the title molecules with extended basis sets at the SCF level. A D2h-symmetric double bridged geometry is optimized, and the calculated frequencies fit literature IR data and verify the calculated structures, although n

A Preliminary Study of Host-Guest Intera
✍ Giuseppe Milano; Gaetano Guerra; Luigi Cavallo 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 125 KB 👁 3 views

A systematic ab initio investigation of the complexes rationalized in terms of the electrostatic fields generated by the interacting molcules. Higher binding energies have been benzene/halogen molecules is presented. For the whole halogen series, the T-shaped geometry is clearly favored calculated o