๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

The Ability of the Semiempirical PM3 Method to Model Proton Transfer Reactions in Symmetric Hydrogen Bonded Systems

โœ Scribed by Bernd Kallies; Rolf Mitzner


Publisher
Springer-Verlag
Year
1995
Tongue
English
Weight
604 KB
Volume
1
Category
Article
ISSN
1610-2940

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Computational schemes for modeling proto
โœ S. Topiol; G. Mercier; R. Osman; H. Weinstein ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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

Proton polarizability of hydrogen-bonded
โœ Johannes Fritsch; Georg Zundel; A. Hayd; M. Maurer ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 397 KB

The energy and dipole-moment surfaces of the proton motion in the hydrogen-bonded formic-acid -water-formats systern are calculated using an ab initio treatment. Such a system shows a very Ia+ proton pokuizability. The charge motion proceeds step-by-step. ## Consequences regarding the charge con