We have performed molecular orbital calculations to study the relativistic effects on chemical bonding in hexafluoride molecules such as SF6, SeF6, MoF6, TeF6, WF6, and UF6, using the nonrelativistic and relativistic discrete-variational Xα methods. The atomic-number dependence of the relativistic effects was examined by means of bond overlap population analysis. It is found that the relativistic effects become remarkably important for the molecules containing the elements with atomic number larger than 50.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry