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dc.contributor.authorTeklos, A.en
dc.contributor.authorSkourtis, Spiros S.en
dc.creatorTeklos, A.en
dc.creatorSkourtis, Spiros S.en
dc.date.accessioned2019-12-02T15:33:35Z
dc.date.available2019-12-02T15:33:35Z
dc.date.issued2006
dc.identifier.urihttp://gnosis.library.ucy.ac.cy/handle/7/59118
dc.description.abstractThe authors consider the problem of computing tunneling matrix elements for bridge-mediated electron transfer reactions using the Löwdin [J. Math. Phys. 3, 969 (1962)en
dc.description.abstractJ. Mol. Spectrosc. 13, 326 (1964)] projection-iteration technique with a nonorthogonal basis set. They compare the convergence properties of two different Löwdin projections, one containing the overlap matrix S and the other containing the inverse S-1 in the projected Hamiltonian. It was suggested in the literature that the projected Hamiltonian with S-1 has better convergence properties compared to the projected Hamiltonian with S. The authors test this proposal using a simple analytical model, and ab initio Hartree-Fock calculations on different molecules with several types of basis sets. Their calculations show that, for Gaussian-type basis sets, the projected Hamiltonian containing S has the best convergence properties, especially for diffuse basis sets and in the strong coupling limit. The limit of diffuse basis sets is relevant to tunneling matrix element calculations involving excited states and anionic electron transfer. © 2006 American Institute of Physics.en
dc.sourceJournal of Chemical Physicsen
dc.source.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-33846120106&doi=10.1063%2f1.2403859&partnerID=40&md5=db5d1e605546c1c4dc9b5c1cf1617fbb
dc.subjectPerturbation techniquesen
dc.subjectHamiltoniansen
dc.subjectConvergence of numerical methodsen
dc.subjectReaction kineticsen
dc.subjectExcited statesen
dc.subjectExcitonsen
dc.subjectElectron transitionsen
dc.subjectNegative ionsen
dc.subjectHartree Fock calculationsen
dc.subjectTransfer tunnelingen
dc.subjectTunneling matrixen
dc.titleComparative study of perturbative methods for computing electron transfer tunneling matrix elements with a nonorthogonal basis seten
dc.typeinfo:eu-repo/semantics/article
dc.identifier.doi10.1063/1.2403859
dc.description.volume125
dc.description.issue24
dc.author.facultyΣχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences
dc.author.departmentΤμήμα Φυσικής / Department of Physics
dc.type.uhtypeArticleen
dc.source.abbreviationJ.Chem.Phys.en
dc.contributor.orcidSkourtis, Spiros S. [0000-0002-5834-248X]
dc.gnosis.orcid0000-0002-5834-248X


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