✦ LIBER ✦

Internal Rotation and Intermolecular Vibrations of the Phenol−Methanol Cluster: A Comparison of Spectroscopic Results and Ab Initio Theory

✍ Scribed by Plützer, Ch.; Jacoby, Ch.; Schmitt, M.

Book ID: 126034225
Publisher: American Chemical Society
Year: 2002
Tongue: English
Weight: 137 KB
Volume: 106
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp011422d

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The molecular and electronic structures

The molecular and electronic structures of the halogen pseudohalides, a comparison of ab initio and DFT calculated structural and vibrational results with spectroscopic data

✍ Michael H. Palmer; Alistair D. Nelson 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 302 KB

Barrier to internal rotation of dimethyl

Barrier to internal rotation of dimethyl ether: ab initio SCF study including structure relaxation and comparison to experimental results

✍ T.-K. Ha; P. Groner; A. Bauder; Hs.H. Günthard 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 613 KB

A Comparison of the Rotational Potential

A Comparison of the Rotational Potential Functions in Butane, Propylsilane, Ethylmethylsilane, and 1,2-Disilylethane: Ab Initio and MM2 Results

✍ Salvatore Profeta Jr.; Rayomand J. Unwalla; Binh T. Nguyen; Frank K. Cartledge 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 English ⚖ 1012 KB

A b initio calculations at several basis set levels were used to examine the rotational potential energy function around the C-C bond of l,Pdisilylethane, also known as disilabutane (DSB). The best basis set for this system was found to be the 3-21G(\*) basis, which was also used to verify the poten

Vibrational frequencies of the isoelectr

Vibrational frequencies of the isoelectronic tetrahedral species GeF4 and AsF4+. Comparison of experimental data with results from ab initio and density functional theory

✍ Axel Schulz; Thomas M Klapötke 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 239 KB

Experimental and Theoretical Vibrational

Experimental and Theoretical Vibrational Studies of Covalent X-N3 Azides (X = H, F, Cl, Br, I). Application of the Density Functional Theory and Comparison with ab Initio Results

✍ Schulz, Axel; Tornieporth-Oetting, Inis C.; Klapoetke, Thomas M. 📂 Article 📅 1995 🏛 American Chemical Society 🌐 English ⚖ 434 KB