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Ab-initio study of intermolecular interaction and structure of liquid cyclopentasilane

✍ Scribed by Pham Tien Lam; Ayumu Sugiyama; Takashi Masuda; Tatsuya Shimoda; Nobuo Otsuka; Dam Hieu Chi

Book ID
113533259
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
682 KB
Volume
400
Category
Article
ISSN
0301-0104

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An ab initio study of intermolecular int
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✍ Jinshan Li; Feng Zhao; Fuqian Jing πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 205 KB

## Abstract Different geometries of nitromethane dimer and nitromethane trimer have been fully optimized employing the density functional theory B3LYP method and the 6‐31++G\*\* basis set. Three‐body interaction energy has been obtained with the __ab initio__ supermolecular approach at the levels o