Abstract
According to the accepted theoretical explanation ofHund’s rule the electronic interaction energy is smallest in the ground state which is of the highest multiplicity. A breakdown of the total energy into one- and two-electron contributions in the case of carbon atom based on self-consistent field calculations and configuration interaction treatment shows that this assumption is not valid. According to our results the main differences in the energies of different terms arising from the same electronic configuration are due to differences in the one-electron energies.
Резюме
Согласно принятому теоретическому толкованию правила Гунда энергия электронного взаимодействия наиболее низка в основном состоянии, что обусловливается высокой мультиплетностью. Распад полной энергии в одно- и двухэлектронный вклады в случае атома углерода, определенный на базе метода самосогласованного поля и конфигурационного взаимодействия, говорит о недействительности данного предположения. Наши резыльтаты показывают, что главное различие в энергиях различных термов, происходящих от одной и той же электронной конфигурации, обусловливается различием в одноэлектронных энергиях.
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Dedicated to Prof.P. Gombás on his 60th birthday. One of the authors (R. P.) would like to express his gratitude for the stimulus and advice that he received at the beginning of his research work from ProfessorP. Gombás.
Part of a thesis (A. L.) submitted to the Senate of the Israel Institute of Technology in partial fulfilment of the requirements for the M. Sc. degree.
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Lemberger, A., Pauncz, R. Remarks concerning the theoretical explanation of Hund’s rule. Acta Physica 27, 169–177 (1969). https://doi.org/10.1007/BF03156741
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DOI: https://doi.org/10.1007/BF03156741