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Spin-orbit splitting for inner-shell 2p states

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Abstract

A strategy to calculate spin-orbit splitting for inner-shell transitions at an ab initio level is presented. The initial wave function is calculated for a spinless Hamiltonian at a multiconfigurational level, with just a few configurations, followed by multireference configuration interaction in order to establish a set of singlet and triplet states at 2p excitation edge. Then, the full Breit-Pauli Hamiltonian is formed and diagonalized on this state basis. The spin-orbit splitting is determined by a graphical procedure depending on the intensity of the transition from ground state. The specific states studied are those originating from 2p transitions in argon, HCl, H2S, and PH3.

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Acknowledgments

The author would like to acknowledge CNPq and FAPERJ for financial support.

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Authors and Affiliations

  1. Instituto de Química, Departamento de Físico-Química, Universidade Federal do Rio de Janeiro, Cidade Universitária, CT Bloco A. Rio de Janeiro, 21941-909, Rio de Janeiro, Brazil

    Alexandre B. Rocha

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  1. Alexandre B. Rocha
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Correspondence to Alexandre B. Rocha.

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This paper belongs to Topical Collection Brazilian Symposium of Theoretical Chemistry (SBQT2013)

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Rocha, A.B. Spin-orbit splitting for inner-shell 2p states. J Mol Model 20, 2355 (2014). https://doi.org/10.1007/s00894-014-2355-9

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  • DOI: https://doi.org/10.1007/s00894-014-2355-9

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