title: On the photoionization spectrum of propyne: a fully ab initio simulation of the low-energy spectrum including the Jahn-Teller effect and the spin-orbit interaction.
abstract: The low energy photoionization spectrum of propyne (CH3-CCH), which reveals the vibronic structure of the propyne cation, is simulated using vibronic coupling theory. The spin-orbit interaction is included using an intensity borrowing approach, enabling determination of the (X̃(2)E1/2,3/2, v = 0) splitting and the relative photoionization intensity of these closely spaced levels. The results are compared with recent experimental studies and misstatements are corrected.
authors: Department of Chemistry, Johns Hopkins University , Baltimore, Maryland 21218, United States.
authors: Sara
authors: S
authors: Marquez
authors: Joseph
authors: J
authors: Dillon
authors: David R
authors: DR
authors: Yarkony