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A Study on atomic populations

This study contains theoretical and numerical discussions about the relationship between Mulliken (MAP) and Natural Orbital (NAP) atomic populations. The aim of this analysis is the final use of atomic populations into the atomic shell approximation, where the use of atomic populations instead of atomic numbers, enhances the shape of the approximate first order density functions. The theoretical development shows the algebraic origin of negative AO populations occurrences and proves without doubt the irrelevance of this partial population measure in front of the gross atomic populations. Calculations have been performed on the Cramer steroid family using several basis sets and procedures. Bulk comparisons show some differences when atoms of the same atomic number are compared together. These differences apparently grow as the atomic number increases. However, the comparison of both kinds of atomic populations on the same molecular structure and involving all kinds of atoms produces a high level of matching. One can conclude that MAP and NAP are the same molecular parameters, slightly scaled and shifted from the origin

Universitat de Girona. Departament de Qu铆mica

Universitat de Girona. Institut de Qu铆mica Computacional

Author: Carb贸-Dorca, Ramon
Date: 2010 July 5
Abstract: This study contains theoretical and numerical discussions about the relationship between Mulliken (MAP) and Natural Orbital (NAP) atomic populations. The aim of this analysis is the final use of atomic populations into the atomic shell approximation, where the use of atomic populations instead of atomic numbers, enhances the shape of the approximate first order density functions. The theoretical development shows the algebraic origin of negative AO populations occurrences and proves without doubt the irrelevance of this partial population measure in front of the gross atomic populations. Calculations have been performed on the Cramer steroid family using several basis sets and procedures. Bulk comparisons show some differences when atoms of the same atomic number are compared together. These differences apparently grow as the atomic number increases. However, the comparison of both kinds of atomic populations on the same molecular structure and involving all kinds of atoms produces a high level of matching. One can conclude that MAP and NAP are the same molecular parameters, slightly scaled and shifted from the origin
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Citation: Carb贸-Dorca, R. (2010). A Study on atomic populations. A 鈥橧X Girona Seminar鈥. Girona: Universitat. [Consulta 2 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1674
Document access: http://hdl.handle.net/10256.1/1674
Language: eng
Publisher: Universitat de Girona. Departament de Qu铆mica
Universitat de Girona. Institut de Qu铆mica Computacional
Collection: IX Girona Seminar
Rights: Aquest document est脿 subjecte a una llic猫ncia Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Qu铆mica qu脿ntica -- Congressos
Quantum chemistry -- Congresses
Title: A Study on atomic populations
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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