On the calculation of induced electric and magnetic moments of atoms and molecules |
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Authors: | Donald R Beck Cleanthes A Nicolaides |
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Institution: | Theoretical Chemistry Institute, National Hellenic Research Foundation, Athens 501/1, Greece |
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Abstract: | We present a many-electron method for calculating first and second order perturbed wavefunctions due to external electric and magnetic fields, which identifies the important correlation effects for the response function a priori and calculates them variationally. It is accurate, economical and applicable to ground and excited states with the same ease. Thus, it presents a useful alternative to the well-known coupled Hartree-Fock methods. As an application of this method, we calculate the static electric dipole polarizability of the Be ground state. We find αd = 5.49 Å3 in agreement with recent extensive calculations. |
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