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Dirac—Fock one-centre calculations. The molecules BH, AlH, GaH, InH and TlH

✍ Scribed by P. Pyykkö; J.P. Desclaux

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
401 KB
Volume
42
Category
Article
ISSN
0009-2614

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✦ Synopsis

Relativistic and non-relativistic

Hartree-Fock calculations including npr,a and npa,a orbitals in the valence MO are reported for the molecules BH, AIH, GaH, InH and TlH. The relativistic contraction of the bond length reaches 7.0% for TIH. Relativistic effects make the chemical bond stronger for AIH, GaH and InH and weaker for TIH. The calculated force constants and dissociation energies are in reasonable agreement with experiment. A change from npa towards npr,a bonding takes place along the series. For Tl the MO is only 39% ~a,~ as compared with the non-relativistic value of 67%. This probably explains the dominant monovalency of thallium.

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