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On the structure and stability of Si2H4

โœ Scribed by Gottfried Olbrich

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
498 KB
Volume
130
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Results of ab initio calculattons for the geometry of the ground state of disilene (H$i=SiH*) and silylsilylene (H,Si-SiH) using flexible basis sets and correlated wavefunctions are reported. Disilene has a trans-bent geometry with a pyramidalization angle of 38.5" and a barrier to conversion to the planar structure of 10.7 kJ/mol. Upper bounds to the heats of formation are estimated as 270 kJ/mol (disilene) and 303 kJ/mol (silylsilylene).

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Exotic Structures of Si2B2H4. -The structural diversity of the Si2B2H4 potential energy surfaces are studied by ab initio calculations at the MP2/6-31G\* and DFT Becke 3LYP/ 6-311+G\*\* levels. Among twelve minimum structures, (I) having a puckered ring structure is predicted to be the most stable i