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Dirac-Fock one-centre calculations. The molecules CuH, AgH and AuH including p-type symmetry functions

✍ Scribed by J.P. Desclaux; P. Pyykkö

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
394 KB
Volume
39
Category
Article
ISSN
0009-2614

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✦ Synopsis

Relativistic effects diminish th'e bond length by 0.86, 2.0 and 4.955, respectiveiy. Without p functions this relativistic contraction is 6.0% for Auki. Relativistic effects strengthen the chemica1 bond by 0.002,0.013 and 0.053 su, respectively. The calculated force constants are-in ressonabie agreement with experiment. The non-relativistic valence orbital energies of A# and AuH are quite similar while the relativistic ones are not.

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Dirac—Fock one-centre calculations. The
Dirac—Fock one-centre calculations. The molecules BH, AlH, GaH, InH and TlH
✍ P. Pyykkö; J.P. Desclaux 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 401 KB

## 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 f