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On the effect of d orbitals on relativistic bond-length contractions

✍ Scribed by P. Pyykkö; J.G. Snijders; E.J. Baerends

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
532 KB
Volume
83
Category
Article
ISSN
0009-2614

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✦ Synopsis

Sd AOs are found to dunuush tie usual relatlbsuc bond-length contraction m some hydrides. This IS shown to be a first-order effect. unrelated to the relatrvlstlc expansion of Sd AOs, by both the perturbatlve Duac-Fock one-center expanaon and Hartrse-Fock-Slater methods. The latter method IS used to mveshgate the chenucal smulanty of Zr and Hf.

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