𝔖 Bobbio Scriptorium
✦   LIBER   ✦

ChemInform Abstract: Derivation of Force Field Parameters, and Force Field and Quantum Mechanical Studies of Layered α- and γ-Zirconium Phosphates.

✍ Scribed by Giulio Alberti; Antonio Grassi; Giuseppe M. Lombardo; Giuseppe C. Pappalardo; Riccardo Vivani

Publisher
John Wiley and Sons
Year
2010
Weight
26 KB
Volume
30
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Scaled quantum mechanical study of vibra
Scaled quantum mechanical study of vibrational force field for p-difluorobenzene and p-fluorotoluene
✍ Andrzej A. Jarzęcki; Ernest R. Davidson; Quan Ju; Charles S. Parmenter 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 248 KB 👁 1 views

The ground-state geometries, scaled quantum mechanical SQM quadratic force field, and infrared and Raman intensities of p-difluorobenzene and p-fluorotoluene have been determined from density functional theory, using the B3-LYP hybrid functional and the 6-31G U basis set. Based on these calculations

Density functional theory studies on mol
Density functional theory studies on molecular structure and IR spectra of 9-methyladenine: A scaled quantum mechanical force field approach
✍ Ying Xue; Daiqian Xie; Guosen Yan 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 439 KB 👁 2 views

Density functional theory with the combined Becke's three-parameter exchange functional in combination with the Lee, Yang, and Parr correlation functional (B3LYP) exchange-correlation energy functions using the 6-31G \* basis set was applied to study the structures and vibrational infrared (IR) spec