Electronic spectra of mono-olefins. RPA calculations on ethylene, propene, and cis- and trans-2-butene

✍ Scribed by Thomas D. Bouman; Aage E. Hansen

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 528 KB
• Volume: 117
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)80283-9

✦ Synopsis

We presem ab inilio extended basis se1 calculauons on the electronic spectra or ethylene. propene. and cis-and trans-2-buienc in the random-phase approximation (RPA). All computed single! eltcilations correlating wllh elhylene slales below 9.3 eV are assigned and discussed wth reference to experiment with an overall agreement beuer than 0 2 eV. The efrecls of melhyl subsIitullon and diffuse basis sels are discussed. and il is shown thar Ihe quantizalion axes of the Rvdberg p and d orbids in the subslitukd olefins are not the same as Lhose m ethylene.