Journal of the Physical Society of Japan · 1969 · 42 citations · 14 references
Natural SciencesChemistryPhysicsComputational ChemistryCondensed Matter PhysicsQuantum ChemistryAb Initio MethodsAtomic PolarizabilityHartree-fock TheoryAb Initio Polarizability CalculationsElectric Dipole PolarizabilityHartree-fock ApproximationShielding
Simultaneous integro-differential equations which are derived by the coupled Hartree-Fock approximation are solved self-consistently. By use of the solutions, the dipole polarizabilities and the shielding factors of Ne, Mg and Ar atoms are calculated. The obtained values of the polarizability of these atoms are 0.3494 Å 3 , 12.04 Å 3 and 1.570 Å 3 respectively (experimental values are 0.395 Å 3 , 7.0±1.8∼7.4±1.8 Å 3 and 1.642 Å 3 respectively). The dipole shielding factors of these atoms are 0.9994, 1.002 and 1.014 respectively, and agree with the exact theoretical value 1.0 within 1%.
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Ab Initio Computations in Atoms and Molecules
E. Clementi · IBM Journal of Research and Development · 1965 · 1.5K citations
Natural Sciences, Chemistry, Physics +17
Atomic polarizabilities and shielding factors
A. Dalgarno · Advances In Physics · 1962 · 869 citations
Natural Sciences, Chemistry, Physics +16