Accurate Prediction of Core Properties for Chiral Molecules using Pseudo Potentials

Marquardt, Sebastian

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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Главный автор:	Marquardt, Sebastian
Другие авторы:	Berger, Robert (Prof. Dr.) (Научный руководитель)
Формат:	Dissertation
Язык:	английский
Опубликовано:	Philipps-Universität Marburg 2018
Предметы:	Rückstoßimpulsspektroskopie electronic wave function Theoretische Chemie core property pseudo potential valence property Quantenchemie Valenzeigenschaft Elektronische Wellenfunktion Molekulardynamik Transactinoide Pseudopotential Kerneigenschaft Chemie Orbital Chemistry & allied sciences
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Accurate Prediction of Core Properties for Chiral Molecules using Pseudo Potentials

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