✦ LIBER ✦

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

✍ Scribed by D. Mahadevan; S. Periandy; S. Ramalingam

Book ID: 108261363
Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 737 KB
Volume: 78
Category: Article
ISSN: 1386-1425
DOI: 10.1016/j.saa.2010.11.025

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Vibrational spectroscopy investigation a

Vibrational spectroscopy investigation and HOMO, LUMO analysis using DFT (B3LYP) on the structure of 1,3-dichloro 5-nitrobenzene

✍ R. Gayathri; M. Arivazhagan 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 884 KB

FT-IR and FT-Raman spectroscopic investi

FT-IR and FT-Raman spectroscopic investigation, computed vibrational frequency analysis and IR intensity and Raman activity peak resemblance analysis on 2-nitroanisole using HF and DFT (B3LYP and B3PW91) calculations

✍ T. Prabhu; S. Periandy; S. Ramalingam 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 848 KB

Investigation of molecular structure, vi

Investigation of molecular structure, vibrational, electronic, NMR and NBO analysis of 5-chloro-1-methyl-4-nitro-1H-imidazole (CMNI) using ab initio HF and DFT calculations

✍ C. Sridevi; G. Velraj 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 938 KB

Vibrational investigation on FT-IR and F

Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations

✍ S. Ramalingam; A. Jayaprakash; S. Mohan; M. Karabacak 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 926 KB

Vibrational spectroscopy investigation u

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2,4,6-trinitrophenol

✍ Li Xiao-Hong; Zhang Xian-Zhou 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 298 KB

Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of 2,4,6-trinitrophenol (TNP, C 6 H 3 N 3 O 7 ) in the ground state were carried out by using ab initio HF and density functional theory (DFT/B3LYP) metho