Accurate Prediction of Core Properties for Chiral Molecules using Pseudo Potentials

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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Detalles Bibliográficos
Autor principal: Marquardt, Sebastian
Otros Autores: Berger, Robert (Prof. Dr.) (Orientador)
Formato: Dissertation
Lenguaje:inglés
Publicado: Philipps-Universität Marburg 2018
Materias:
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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