On the Photoionization Spectrum of Propyne: A Fully ab Initio Simulation of the Low-Energy Spectrum Including the Jahn鈥揟eller Effect and the Spin鈥揙rbit Interaction
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- 作者：Sara Marquez ; Joseph Dillon ; David R. Yarkony
- 刊名：Journal of Physical Chemistry A
- 出版年：2013
- 出版时间：November 21, 2013
- 年：2013
- 卷：117
- 期：46
- 页码：12002-12010
- 全文大小：343K
- 年卷期：v.117,no.46(November 21, 2013)
- ISSN：1520-5215
文摘
The low energy photoionization spectrum of propyne (CH3鈥揅CH), which reveals the vibronic structure of the propyne cation, is simulated using vibronic coupling theory. The spin鈥搊rbit interaction is included using an intensity borrowing approach, enabling determination of the (X̃2E1/2,3/2, 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.