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Completely soft molecular electrostatic potentials (CoSMEP) and total density functions

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Abstract

Soft molecular electrostatic potentials (SMEP or SEMP) have been recently defined substituting the point-like proton by a Gaussian positive charge distribution. In the present paper an additional step is taken forward, transforming SMEP into a completely soft MEP (CoSMEP). Such transformation is carried out using a charge distributed proton as in SMEP and also a Gaussian positive nuclear charge distribution, instead of the classical point-like nuclear charges. The general form of MEP is roughly preserved, but new features can be noticed. Such new point of view is also associated to the possibility to redefine the molecular charge density. Definition of CoSMEP is thus connected to the definition of total molecular density functions (DF), where to the negative electronic DF is summed up the soft nuclear DF, made of linear combinations of Gaussian distributions of nuclear charges.

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Notes

  1. Initially the term used by these authors was electrostatic molecular potential (EMP). As an homage to Professor Scrocco we preserved the original naming and acrostic, appearing in the previous papers on the soft EMP subject. With time the name has changed to molecular electrostatic potential (MEP) and from now on, the name and acrostic it will be adopted in this form.

  2. Due to the dual nomenclature, described in the previous footnote, the previous papers on soft MEP in our laboratory have named the soft electrostatic potentials as SEMP, instead of SMEP, a new term which will be used from now on.

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  1. Institut de Química Computacional, Universitat de Girona, 17071 , Girona, Catalonia, Spain

    Emili Besalú & Ramon Carbó-Dorca

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  1. Emili Besalú
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  2. Ramon Carbó-Dorca
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Correspondence to Ramon Carbó-Dorca.

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Besalú, E., Carbó-Dorca, R. Completely soft molecular electrostatic potentials (CoSMEP) and total density functions. J Math Chem 51, 1772–1783 (2013). https://doi.org/10.1007/s10910-013-0180-5

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  • DOI: https://doi.org/10.1007/s10910-013-0180-5

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