Accurate Prediction of Core Properties for Chiral Molecules using Pseudo Potentials

Pseudo potentials (PPs) constitute perhaps the most common way to treat relativity, often in a formally non-relativistic framework, and reduce the electronic structure to the chemically relevant part. The drawback is that orbitals obtained in this picture (called pseudo orbitals (POs)) show a redu...

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Bibliographic Details

Main Author:	Marquardt, Sebastian
Contributors:	Berger, Robert (Prof. Dr.) (Thesis advisor)
Format:	Doctoral Thesis
Language:	English
Published:	Philipps-Universität Marburg 2018
Subjects:	Rückstoßimpulsspektroskopie core property Theoretische Chemie electronic wave function Elektronische Wellenfunktion Quantenchemie Valenzeigenschaft pseudo potential Molekulardynamik Transactinoide Kerneigenschaft Chemie Orbital Pseudopotential valence property Chemistry & allied sciences
Online Access:	PDF Full Text
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