✦ LIBER ✦

Understanding relativistic effects of chemical bonding

✍ Scribed by W. H. E. Schwarz; A. Rutkowski; S. G. Wang

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 925 KB
Volume: 57
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)57:4<641::aid-qua11>3.0.co;2-3

No coin nor oath required. For personal study only.

✦ Synopsis

To elucidate the physical origin of relativistic changes of molecular properties, exact theorems, perturbation theory, and Hartree-Fock-Slater-Pauli calculations are exploited. The relativistic molecular virial theorem offers insight into the relativistic and nonrelativistic, kinetic, and potential energy contributions to the bond energy. In general, there exist two contributions to the relativistic correction of a molecular property: the relativistic change at the nonrelativistic equilibrium geometry and the change of the nonrelativistic property due to the relativistic change of the equilibrium geometry. Sometimes the first and sometimes the second contribution is the dominant one. Accurate numerical results for Hl-like systems are obtained using direct relativistic double perturbation theory. In some cases, near-degenerate perturbation theory is mandatory. Relativistic changes of chemical bond energies are often proportional to the density change in the K-shell when the bond is formed. Relativistic corrections to many properties (and also to the 1 s2-correlation energy) are often proportional to Z2a2. 0 1996

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