Multireference singles and doubles configuration interaction study of the photoelectron spectrum of HO2-

Article abstract of DOI:10.1063/1.456252

Multireference singles and doubles configuration interaction (MRD-CI) electronic structure calculations are carried out on the hydroperoxyl radical and its negative ion.Potential energycurves of the ground state, of the anion and of the ground and first excited states of the neutral molecule along the O-OH coordinate are employed to compute the Franck-Condon factors for the electron photodetachment processes HO2(X ²A , A ²A') + e <*> HO2^-(X ¹A').The theoretical spectrum agrees fairly well the photoelectron spectrum reported by Oakes, Harding, and Ellison, and is consistent with their assignment of the peaks K and D as origins for the electron loss transitions to the HO2 A and X states, respectively.An alternative choice of peak E as X<*>X^- origin yields better agreement between computed and experimental Franck-Condon factors than does the peak D assignment, but is less satisfactory when energetic considerations are taken into account.Two independent ab initio results lend support to the value of 1.078+/-0.017 eV for the measured adiabatic electron affinity of HO2, which is in good agreement with the best value inferred from the MRD-CI calculations of 1.069+/-0.05 eV.The matter is not settled, however, as some inconsistencies in the experimental data still cast some doubts on the assignment of the peaks and the accuracy of the HO2 EA.

Full text of DOI:10.1063/1.456252

Multireference singles and doubles configuration interaction study of the
photoelectron spectrum of HO− 2
Gabriel J. Vazquez, Robert J. Buenker, and Sigrid D. Peyerimhoff
Citation: The Journal of Chemical Physics 90, 7229 (1989); doi: 10.1063/1.456252
View online: http://dx.doi.org/10.1063/1.456252
View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/90/12?ver=pdfcov
Published by the AIP Publishing
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This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
129.49.251.30 On: Thu, 04 Dec 2014 19:46:33

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
129.49.251.30 On: Thu, 04 Dec 2014 19:46:33

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
129.49.251.30 On: Thu, 04 Dec 2014 19:46:33

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
129.49.251.30 On: Thu, 04 Dec 2014 19:46:33

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
129.49.251.30 On: Thu, 04 Dec 2014 19:46:33

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
129.49.251.30 On: Thu, 04 Dec 2014 19:46:33

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
129.49.251.30 On: Thu, 04 Dec 2014 19:46:33

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
129.49.251.30 On: Thu, 04 Dec 2014 19:46:33