High-Level ab Initio Predictions for the Ionization Energy, Electron Affinity, and Heats of Formation of Cyclopentadienyl Radical, Cation, and Anion, C5H5/C5H5+/C5H5

High-Level ab Initio Predictions for the Ionization Energy, Electron Affinity, and Heats of Formation of Cyclopentadienyl Radical, Cation, and Anion, C5H5/C5H5+/C5H5–

Published:2014-03-25 Issue:13 Volume:118 Page:2498-2507
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Lo Po-Kam¹,Lau Kai-Chung¹

Affiliation:

1. Department of Biology and Chemistry, City University of Hong Kong, 83 Tat Chee Avenue, Kowloon, Hong Kong

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp412323j

Reference75 articles.

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3. The reaction C3H3+ + acetylene and the structural isomers of C5H5+

4. The Jahn–Teller and related effects in the cyclopentadienyl radical. I. The ab initio calculation of spectroscopically observable parameters

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