The second derivative of the electronic energy with respect to the compression scaling factor in the XP-PCM model Theory and applications to compression response functions of atoms

The second derivative of the electronic energy with respect to the compression scaling factor in the XP-PCM model : Theory and applications to compression response functions of atoms

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 43(2022), 17 vom: 30. Juni, Seite 1176-1185
1. Verfasser: Cammi, Roberto (VerfasserIn)
Weitere Verfasser: Chen, Bo
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2022
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article analytical derivatives of electronic energy atomic compressibility atoms under pressure electron affinity extreme-pressure polarizable continuum model ionization energy
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