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Relativistic effects on molecular structure: methyl derivatives of the fourth main-group elements (1986)

Almlof, J. ; Faegri, K.

Springer

Theoretical chemistry accounts 69 (1986), S. 437-446

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ISSN: 1432-2234

Keywords: Structure optimization ; Ab initio calculations ; Perturbation theory ; Relativistic effects

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The compounds ZR4 with R=H, CH3, and Z=C, Si, Ge, Sn or Pb have been studied in high-quality Hartree-Fock calculations. Relativistic effects have been accounted for, using the Breit-Pauli Hamiltonian and first-order perturbation theory. Relativity causes a shortening of the Z-R distance of up to 10 pm in PbH4, whereas the effect on the breathing force constant is more complex.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00526702

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