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Critical analysis of equations-of-motion—Green's function method: Ionization potentials of N_2

Herman, Michael F. and Yeager, Danny L. and Freed, Karl F. and McKoy, Vincent (1977) Critical analysis of equations-of-motion—Green's function method: Ionization potentials of N_2. Chemical Physics Letters, 46 (1). pp. 1-7. ISSN 0009-2614. http://resolver.caltech.edu/CaltechAUTHORS:20151117-105211508

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Abstract

The X ^2Σ^+_g, B ^2Σ^+_u and A ^2Π_u ionization potentials of N_2 are evaluated with the equations-of-motion (EOM)—Green's function method using four different basis sets and various forms of symmetrization. The importance of the inclusion of polarization functions is demonstrated as well as the necessity for having a basis which strikes a balance between those optimal for the neutral and ion states. With our best basis the calculated ionization potentials are within 0.35 eV of experimental values, and the results are of comparable accuracy to those obtained by Ermler with the same basis in a configuration interaction calculation with all singles and doubles with respect to the principal configuration for both the neutral and ion states.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/0009-2614(77)85152-XDOIArticle
http://www.sciencedirect.com/science/article/pii/000926147785152XPublisherArticle
Additional Information:© © 1977 Published by Elsevier B.V. Received 9 November 1976. This research is supported, in part, by NSF Grants CHE76-01549 and CHE72-05038. It has benefitted from MRL (NSF) support at the University of Chicago. M.F.H. is grateful for NSF Graduate, McCormick, and James Franck Fellowships and K.F.F. acknowledges the support of a Teacher-Scholar grant from the Camille and Henry Dreyfus Foundation. We would like to thank Walter C. Emler and Arnold C. Wahl for giving us their configuration interaction results prior to publication; George Purvis for providing us with his third order propagator results; and Jack Simons for giving us his corrected N_2 ^2Π_u ionization potential. In addition, we are indebted to A.C. Wahl for generously letting us use his BISON integrals package and for providing physical facilities for us at Argonne National Laboratory.
Funders:
Funding AgencyGrant Number
NSFCHE76-01549
NSFCHE72-05038
NSF Graduate Research FellowshipUNSPECIFIED
Camille and Henry Dreyfus FoundationUNSPECIFIED
McCormick FewllowshipUNSPECIFIED
James Franck FellowshipUNSPECIFIED
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics5458
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Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20151117-105211508
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ID Code:62159
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:17 Nov 2015 20:47
Last Modified:13 Feb 2019 18:06

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