Structure of beryllium boron hydrides BeBH5 and BeB2H8

✍ Scribed by Reinhart Ahlrichs

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 404 KB
• Volume: 19
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)85047-x

✦ Synopsis

The structures of molecular BeBHS and BeBzHg are investigated by means of ab initio calculations which include the valence shell correiation enerbgy_ The most stable structure of BeBHs is found to have an unusual triple hydrogen bridge. For BeB2Hs, the structures with a linear arrangement of the heavy atoms turn out to be at least 0.05 au lower in energy than those with a triangular arrangement.