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Path Integral−Molecular Dynamics Study of Electronic States in Supercritical Water

✍ Scribed by Laria, Daniel; Skaf, Munir S.


Book ID
126444802
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
103 KB
Volume
106
Category
Article
ISSN
1089-5639

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Quantum path-integral molecular dynamics
✍ Motoyuki Shiga; Toshiyuki Takayanagi 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 275 KB

The equilibrium structure of the negatively charged water dimer (H 2 O) À 2 has been studied using the path-integral molecular dynamics simulation. All the atomic motions as well as the excess electron were treated quantum mechanically, employing a semi-empirical model combining a water-water intera