𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Scaled quantum mechanical (SQM) force field and vibrational assignment for cyclohexane

✍ Scribed by Erzsébet Mátrai; Pál Császár; Géza Fogarasi; Miklós Gál

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
873 KB
Volume
41
Category
Article
ISSN
1386-1425

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theoretical prediction of vibrational sp
Theoretical prediction of vibrational spectra. The a priori scaled quantum mechanical (SQM) force field and vibrational spectra of pyrimidine
✍ Gábor Pongor; Géza Fogarasi; Ildikó Magdó; James E. Boggs; Gábor Keresztury; Igo 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 797 KB

The complete harmonic force field of pyrimidine has been computed at the ab initio Hartree-Fock level using a 4-21 Gaussian basis set. In order to compensate the systematic overestimations of the force constants at the aforementioned level of quantum mechanical approximation, the theoretical force c

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