A theoretical study of the photodissociation of acetylene in its lowest excited singlet state

✍ Scribed by Yoshihiro Osamura; Fujiko Mitsuhashi; Suehiro Iwata

• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 353 KB
• Volume: 164
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(89)85016-x

✦ Synopsis

The potential energy surface of acetylene in its lowest excited singlet state (S,) is studied by using an ab initio MCSCF method to explore the mechanism of the photodissociation process, Predissociation leading to C2H and H suggested by the LIF spectrum is shown to occur on the single potential surface of the S, state, which is directly correlated with the excited state of C2H('II). The dissociation of the C-H bond from trans.bent acetylene in the S, state is found to proceed via a c&bent transition state. The calculated energy barrier from trans-bent to cis-bent acetylene is lower than that of the C-H cleavage. The present results suggest that dissociation follows trans-cis isomerization.