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Comment on "Atomic spectral line-free parameter deconvolution procedure".

Abstract

Recently Milosavljević and Poparić [Phys. Rev. E 63, 036404 (2001)] proposed a method for the deconvolution of isolated asymmetric plasma broadened atomic (neutral) spectral lines. The authors claim that their method enables a complete plasma diagnostics by applying this deconvolution on a single experimental line profile. In the present Comment the proposed deconvolution procedure and its application are reexamined.

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D Nikolić, S Djurović, Z Mijatović, R Kobilarov. 2003-05-06. Comment on "Atomic spectral line-free parameter deconvolution procedure".. https://doi.org/10.1103/physreve.67.058401

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Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: effect of Coulomb correlation.

Atomic populations and localization [lambda(A)] and delocalization [delta(A,B)] indices (LIs and DIs) are calculated for a large set of molecules at the Hartree-Fock (HF), MP2, MP4(SDQ), CISD, and QCISD levels with the 6-311++G(2d,2p) basis set. The HF method and the conventional correlation methods [MP2, MP4(SDQ), CISD, and QCISD] yield distinct sets of LIs and DIs. Yet, within the four conventional correlation methods the differences in atomic populations and LIs and DIs are small. Relative to HF, the conventional correlation methods [MP2, MP4(SDQ), CISD, QCISD] yield virtually the same LIs and DIs for molecules with large charge separations while LIs and DIs that differ significantly from the HF values--the LIs are increased and DIs decreased--are obtained for bonds with no or small charge separations. Such is the case in the archetypal homopolar molecules HC(triple bond)CH, H2C=CH2, CH3-CH3, and "protonated cyclopropane" C(3)H(7) (+), in which case the bonding may be atypical. Relative to HF, the typical effect of the conventional correlation methods is to decrease the DI between atoms.

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