𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum Chemical Calculations and Vibrational Spectra of the Hydroxytrifluoroborate Anion

✍ Scribed by Hase, Yoshiyuki

Book ID
121464493
Publisher
Taylor and Francis Group
Year
2003
Tongue
English
Weight
419 KB
Volume
36
Category
Article
ISSN
0038-7010

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Vibrational spectra and quantum chemical
Vibrational spectra and quantum chemical calculations of uracilyl–pyridinium mesomeric betaine
✍ A. Schmidt; A. S. Lindner; J. Casado; F. J. Ramírez 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 518 KB

## Abstract Modified nucleobases (MNs) are promising molecules with potential application in non‐linear optic (NLO) and drug design against a wide number of diseases. In the present paper we report studies on a cross‐conjugated mesomeric betaine, which can act as a MN, formed by the covalent union

Sulfur tetrafluoride methylimide, CH3NSF
Sulfur tetrafluoride methylimide, CH3NSF4: Vibrational spectra and quantum chemical calculations
✍ Ana G. Iriarte; Edgardo H. Cutin; Rosa M.S. Álvarez; Rüdiger Mews; Heinz Oberham 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 270 KB

Infrared (gas) and Raman (liquid) spectra of sulfur tetrafluoride methylimide, CH 3 N@SF 4 , were recorded and interpreted. Structural, vibrational and configurational properties were derived from quantum chemical calculations [HF, MP2 and B3LYP methods with 6-311+G(2df,p) basis sets]. The assignmen

Quantum chemical calculation of vibratio
Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene
✍ Johannes Neugebauer; Markus Reiher; Carsten Kind; Bernd A. Hess 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 390 KB 👁 1 views

## Abstract In this work we demonstrate how different modern quantum chemical methods can be efficiently combined and applied for the calculation of the vibrational modes and spectra of large molecules. We are aiming at harmonic force fields, and infrared as well as Raman intensities within the dou