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Why the 4s Orbital Is Occupied before the 3d (the authors reply)

Melrose, Melvyn P. and Scerri, Eric (1997) Why the 4s Orbital Is Occupied before the 3d (the authors reply). Journal of Chemical Education, 74 (6). p. 616. ISSN 0021-9584. doi:10.1021/ed074p616.2.

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We are glad that Bills has calculated (ε_d'–ε_s) for the two cases, Cr and Cu, for which we did not have the optimized orbitals of the 4s^23d^n configuration. It now seems that the (ε_d'–ε_s) is positive throughout the series when determined from 4s^23d^n wavefunctions. In one respect the new results make our conclusion wider. Since (ε_d"–ε_s') is also positive for the 4s^13d^(n+1) configurations, it can now be said that the substitution 4s → 3d gives a less stable configuration in every case, and not just when the original configuration was the one suggested by the spectroscopic ground state.

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Additional Information:© 1997 American Chemical Society. Publication Date (Web): June 1, 1997.
Issue or Number:6
Record Number:CaltechAUTHORS:20180313-082847340
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Official Citation:Why the 4s Orbital Is Occupied before the 3d (the authors reply). Eric Scerri and Melvyn P. Melrose. Journal of Chemical Education 1997 74 (6), 616. DOI: 10.1021/ed074p616.2
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:85267
Deposited By: Tony Diaz
Deposited On:13 Mar 2018 17:28
Last Modified:15 Nov 2021 20:27

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