A Theoretical Investigation on N7(H)→N9(H) Tautomerization of Isolated and Monohydrated 2,6-Dithiopurine Combined with IPCM Solvent Model

A theoretical investigation on optimal s

A theoretical investigation on optimal structures of ethane clusters (C2H6)n with n ≤ 25 and their building-up principle

✍ Hiroshi Takeuchi 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 470 KB

## Abstract Geometry optimization of ethane clusters (C~2~H~6~)~__n__~ in the range of __n__ ≤ 25 is carried out with a Morse potential. A heuristic method based on perturbations of geometries is used to locate global minima of the clusters. The following perturbations are carried out: (1) the mole