✦ LIBER ✦

A density functional theory study of vibrational infrared spectra of N-methyl-P tautomers

✍ Scribed by Yevgeniy Podolyan; Pawel Lipkowski; Jerzy Leszczynski

Publisher: Elsevier Science
Year: 2006
Tongue: English
Weight: 121 KB
Volume: 792-793
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2005.10.056

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional study of the infrared

Density functional study of the infrared vibrational spectra of C70

✍ R. Eric Stratmann; Gustavo E. Scuseria; Michael J. Frisch 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 218 KB 👁 2 views

The harmonic vibrational spectrum of was calculated using density functional theory at the B3LYP and LDA C 70 levels using both 6-31G\* and 3-21G basis sets in symmetry. The calculations were performed analytically by D 5h solving the coupled-perturbed Kohn-Sham equations. The calculated vibrational

Density functional theory calculations a

Density functional theory calculations and vibrational spectra of p-bromonitrobenzene

✍ V. Krishnakumar; N. Jayamani; R. Mathammal 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 126 KB

Density functional theory study of vibra

Density functional theory study of vibrational spectra. 1. Performance of several density functional methods in predicting vibrational frequencies

✍ Xuefeng Zhou; Christine J.M. Wheeless; Ruifeng Liu 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 806 KB

Harmonic vibrational frequencies of several small organic molecules which were used to validate the scaled quantum mechanical (SQM) force field procedure of Pulay et al. were calculated using six popular density functional (DR) methods and compared with experimental results. The combination of Becke

Density functional theory study of vibra

Density functional theory study of vibrational spectra. 3. Assignment of fundamental vibrational modes of quadricyclane

✍ Xuefeng Zhou; Ruifeng Liu 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 555 KB

Infrared and Raman spectra of binuclear

Infrared and Raman spectra of binuclear aromatic molecules: a density functional theory study

✍ Fabrizia Negri; Giorgio Orlandi 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 325 KB 👁 2 views

The vibrational force Ðelds of trans-stilbene, cis-stilbene, trans-4,4º-diÑuorostilbene and trans-azobenzene were computed by employing gradient corrected density functional theory. Raman intensities were evaluated by numerical second di †erentiation of energy gradients and used together with comput

Vibrational frequencies of hydrazoic aci

Vibrational frequencies of hydrazoic acid and methyl azide: density functional theory study

✍ Zhou Zheng-Yu; Du Dong-Mei; Fu Ai-Ping; Yu Qing-Sen 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 405 KB