Theoretical investigation of the dissociation of bridged disilyne

✍ Scribed by Shiro Koseki; Mark S. Gordon; Michael W. Schmidt

• Book ID: 103033292
• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 610 KB
• Volume: 200
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)80015-4

✦ Synopsis

The dissociation potential energy surfaces of ground-state bridged disilyne ('A,), the S&Ha global minimum, is investigated using the state-averaged multi-conf~uration self-consistent field (SA-MCSCF) method. The dissociation energy of bridged disilyne into Si2( '4) +H2('El ) is predicted to be 42 kcal/mol. The very small calculated energy barrier (about 1 kcal/mol) given by the SA-MCSCF calculations disappears at the lirst-order configuration interaction level of theory. The spin-orbit coupling constant between the lowest 'A, and )B, states is estimated to be about 60 cm-' in the crossing region of their potential energy surfaces.