✦ LIBER ✦

Ab initio study of GaB3H8 structures

✍ Scribed by Michael L. McKee

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 464 KB
Volume: 201
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85032-j

No coin nor oath required. For personal study only.

✦ Synopsis

Several geometries were considered for the most stable form of GaB,H,. Unlike arachnc-2-H,GaB,H, which is known to adopt the same geometry as the boron hydride B,Hro, the most stable geometry of GaB,H, has no counterpart in the boron hydrides.

The geometry corresponds to a charge-transfer complex between Ga+ and B,Hg Geometries which correspond to B,Hs boron hydrides are at least 18 lccaI/mol higher in energy. The elimination of molecular hydrogen from the known arachno-2-H2GaBSH8 isomer is predicted to be endothermic by only 6.4 kcal/mol Ga -1913.

📜 SIMILAR VOLUMES

Ab initio study of GaB2H7 and GaB3H10

✍ Michael L. McKee 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 445 KB

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

Ab initio Studies of Structure and Magne

Ab initio Studies of Structure and Magnetic Structure in YCo3H2.

✍ X. Y. Cui; J. Liu; I. Morrison; D. K. Ross 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 8 KB 👁 1 views

An ab initio study of the structures of

An ab initio study of the structures of ethylidene

✍ J.A. Altmann; I.G. Csizmadia; K. Yates 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 245 KB

Structures and stabilities of C6H3⨥6 iso

Structures and stabilities of C6H3⨥6 isomers: an ab initio molecular orbital study

✍ Wolfram Koch; Helmut Schwarz 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 279 KB

The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ • • ion (1). The heat of formation of 1 Is e

ChemInform Abstract: Ab initio MO Study

ChemInform Abstract: Ab initio MO Study of Diverse Si3H3+ Isomers.

✍ Gantasala Naga Srinivas; Eluvathingal D. Jemmis; Anatoli A. Korkin; Paul von Rag 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 25 KB 👁 2 views

An ab initio study of Si3 protonation

✍ A. Largo-Cabrerizo 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 403 KB

An ab initio study of the low-lying states of protonated Sis was carried out at the HF/6-31G\*\* level. Five states were studied: 'A, ( I), 'A, (2), 'C+, 'A' and 'B,. 'A,(2) and 'Z+ were found to he transition states at the Hanree-Foek level. 'A' and 'B2 are the two possible candidates for the groun