JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 135 / Issue 24 / LETTERS TO THE EDITOR / Notes

J. Chem. Phys. 135, 246101 (2011); http://dx.doi.org/10.1063/1.3673443 (2 pages)

Note: Accurate ab initio predictions of ionization energies of propargyl and allyl radicals: Revisited

Kai-Chung Lau1 and C. Y. Ng2

1Department of Biology and Chemistry, City University of Hong Kong, Kowloon, Hong Kong
2Department of Chemistry, University of California, Davis, California 95616, USA

View MapView Map

(Received 7 November 2011; accepted 6 December 2011; published online 27 December 2011)

We have reexamined the ionization energies (IEs) of propargyl (CH2CCH) and allyl (CH2CHCH2) radicals using the CCSDTQ(full)/ complete basis set method. Both IE predictions, IE(CH2CCH) = 8.706 eV and IE(CH2CHCH2) = 8.144 eV, are found to compare favorably with the most recent experimental IE values of 8.6982 ± 0.0005 eV for propargyl radical and 8.1314 ± 0.0003 and 8.1309 ± 0.0003 eV for allyl radical determined by rotationally resolved photoelectron measurements.

© 2011 American Institute of Physics

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

ab initio calculations, coupled cluster calculations, free radicals, organic compounds, photoelectron spectra

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3673443

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    H. Gao, Y. Xu, L. Yang, C.-S. Lam, H. Wang, J. Zhou, and C. Y. Ng, J. Chem. Phys. 135, 224304 (2011)JCPSA6000135000022224304000001.

    Xing, B. Reed, K.-C. Lau, C. Y. Ng, X. Zhang, and G. B. Ellison, J. Chem. Phys. 126, 171101 (2007)JCPSA6000126000017171101000001.

    M. Gasser, A. Bach, P. Chen, A. M. Schulenburg, P. Dietiker, and F. Merkt, J. Chem. Phys. 131, 014304 (2009)JCPSA6000131000001014304000001.


Tables (1)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. Note: Accurate ab initio predictions of ionization energies of propargyl and allyl radicals: Revisited
  2. Conformational fluctuations of a protein–DNA complex and the structure and ordering of water around it
  3. A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface
  4. Thermal fluctuations in shape, thickness, and molecular orientation in lipid bilayers
  5. Accurate ab initio quartic force fields of cyclic and bent HC2N isomers
Go to AIP Home
Copyright © American Institute of Physics
close