Dirac-Fock one-centre calculations. The
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P. Pyykkö; J.P. Desclaux
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Article
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1977
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Elsevier Science
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English
⚖ 339 KB
Relativistic and non-relativistic tiartree-Pock ulculations including rrp and (RI-1) d orbitals in the valence MO's are r&l ported for the tetrahedral model systems TiH4,ZrH4, HfH4 and (104)H4. About 50% p and 50% d character is found, making the relativistic effects on the bond lengths and strength