ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Nonrelativistic, relativistic, and semiempirical pseudopotentials for the Pb atom have been generated to replace the chemically inert core electrons for investigating the effects of relativity and correlation on molecular properties of PbH+, PbH, PbH2, and PbH4. Spin–orbit effects are taken into account by using a quasirelativistic two-spinor pseudopotential. The relativistic bond contraction is found to be dependent on the Pb(6s) orbital participation in the Pb–H bond (Δrelre : 0.04 A(ring) for PbH+, PbH, and PbH2 and 0.07 A(ring) for PbH4). The calculated and measured values agree excellently [e.g., re (PbH)=1.839 A(ring); expt. 1.839 A(ring)]. The inert pair effect for the lead hydrides will be discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.456100
