✦ LIBER ✦

Ab Initio Calculations on Normal Mode Vibrations and the Raman and IR Spectra of the [B 3 O 6 ] 3- Metaborate Ring

✍ Scribed by Wu, Kechen; Lee, Soo-Y.

Book ID: 127375484
Publisher: American Chemical Society
Year: 1997
Tongue: English
Weight: 166 KB
Volume: 101
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp962388j

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theoretical, ab initio and DFT, study of

Theoretical, ab initio and DFT, study of the structure and vibrational analysis of Raman, IR and INS spectra of (CH3)3SiNCO

✍ M.P. Fernández-Liencres; A. Navarro; A. Ben Altabef; J.J. López-González; M. Fer 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 664 KB

Vibrational spectra of 4-methylimidazole

Vibrational spectra of 4-methylimidazole: assignment of modes and calculation of Raman and resonance Raman intensities at the ab initio 6-31G level

✍ M. Majoube; Ph. Millié; G. Vergoten 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 995 KB

Quantum-Mechanical ab Initio Simulation

Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra of Fe 3 Al 2 Si 3 O 12 Almandine

✍ Ferrari, A. M.; Valenzano, L.; Meyer, A.; Orlando, R.; Dovesi, R. 📂 Article 📅 2009 🏛 American Chemical Society 🌐 English ⚖ 197 KB

Quantum-mechanical ab initio simulation

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12spessartine

✍ Loredana Valenzano; Alessio Meyer; Raffaella Demichelis; Bartolomeo Civalleri; R 📂 Article 📅 2009 🏛 Springer-Verlag 🌐 English ⚖ 255 KB

Vibrational spectroscopy (FTIR and FTRam

Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP) calculations on the structure of 3-Bromo phenol

✍ D. Mahadevan; S. Periandy; S. Ramalingam 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 737 KB

Ab initio Hartree–Fock/6-31G** calculati

Ab initio Hartree–Fock/6-31G** calculation on 9-β-D-arabinofuranosyladenine-5′-monophosphate molecule: Application to the analysis of its IR and Raman spectra

✍ Belén Hernández; Raquel Navarro; Antonio Hernanz; Gérard Vergoten 📂 Article 📅 2002 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 348 KB 👁 1 views

9-beta-D-arabinofuranosyaldenine-5'-monophosphate (5'-ara-AMP) is an arabinonucleotide that has antiviral and antitumor activity. The accurate knowledge of the nature of its vibrational modes is a valuable step for the forthcoming elucidation of drug-nucleotide and drug-enzyme interactions. The FTIR