Electric Polarizabilities. Diamagnetic Susceptibility. Shielding Constants

5 Electric Polarizabilities. Diamagnetic Susceptibility. Shielding Constants 

Recommended values in a 1977 table [3] were 8.6, 7.6, 6.9, 8, 7, and 6.3 (for the above M all 50%). They were used In the correlation [2] just mentioned and had been obtained by a scaling procedure applied to SCF-MO calculations for M [4]. These latter were, however, done for atomic terms originating from configurations d s. The following table shows these data [4] together with results of further theoretical work (HF = numerical Hartree-Fock, OPM = variationally optimized-local-central-potential model), comprising also the proper ground states (terms)  

Data for d s states, see original paper [6]. — For further excited states, see original paper [5]. —Reported as ground state polarizabilities in a 1971 table [7] and converted to SI units in [8]. 

The Pd closed-shell ground state (4d ° S) was treated by some further methods, comprising also relativistic ones a = 2.9 (coupled HF approximation 0 = 1.00073) [9], 3.1 (relativistic random-phase approximation (RPA) = generalization of coupled HF) [1], 4.928 (relativistic Hartree-Fock-Slater (HFS) = 2.086) [10]. 

QuadrupoLe Polarizability in A. Quadrupole (Anti)Shielding Factor Theoretical is available only for Pd in its closed-shell ground state (4d ° S y and method given in parentheses) aq = 8.8 (—72.24 coupled HF) [9], 11.2 (—85.29 relativistic RPA) [1], 13.25 ( — 51.56 relativistic HFS) [10]. y was calculated for all six elements assumed to have ground state configurations 4d 5s or 5d 6s (nonrelativistic HFS) [11]  

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