✦ LIBER ✦

Ab initio study of GaB2H7 and GaB3H10

✍ Scribed by Michael L. McKee

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 445 KB
Volume: 183
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)80167-v

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✦ Synopsis

The I-Ga-bis(diborany1) and 2-Ga-bis(diboranyl) isomers have been calculated and compared with arachno-I-H,GaB,H,and arachno-Z-H,GaB,H* isomers. At the highest level (MP4 level of electron correlation with 3-ZlG* basis set supplemented with d functions on boron), the 2-Ga-his(diborany1) isomer is only 7.2 kcal/mol less stable than arachno-2-H,GaB,H, On the GaB2H, surface, the lowest-energy structure is a 1103 (styx notation) species with a bridging hydrogen between two boron atoms and an apical GaH2 group. However, there are six other structures within 20 kcal/mol.

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