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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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
electronic wave function
Theoretische Chemie
core property
pseudo potential
valence property
Quantenchemie
Valenzeigenschaft
Elektronische Wellenfunktion
Molekulardynamik
Transactinoide
Pseudopotential
Kerneigenschaft
Chemie
Orbital
Chemistry & allied sciences
Online Access:PDF Full Text
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