𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical modeling of vibrational spectra and multidimensional proton tunneling in hydrogen-bonded systems

✍ Scribed by Marek J. Wójcik

Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
579 KB
Volume
141
Category
Article
ISSN
0167-7322

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Spectroscopic and theoretical study of v
Spectroscopic and theoretical study of vibrational spectra of hydrogen-bonded tropolone
✍ Marek J. Wójcik; Marek Boczar; Marzena Stoma 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 259 KB 👁 2 views

Theoretical simulation of the bandshape and fine structure of the s stretching band is presented for tropolone-H and tropolone-D taking into account an Ž . adiabatic coupling between the high-frequency O᎐H D stretching and the low-frequency intra-and intermolecular O . . . O stretching modes, and li

Computational schemes for modeling proto
Computational schemes for modeling proton transfer in biological systems: Calculations on the hydrogen bonded complex [CH3OH · H · NH3]+
✍ S. Topiol; G. Mercier; R. Osman; H. Weinstein 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 533 KB

Different schemes are explored for the calculation of the proton transfer process in the hydrogen bonded cation [CH30H \* H NH3]'. Results from ab-initio calculations with the STO-3G, 3-21G and 4-31G basis sets, are compared in search for an efficient reliable scheme to study the potential energy cu