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...

Full beskrivning

Sparad:

Bibliografiska uppgifter
Huvudupphovsman:	Marquardt, Sebastian
Övriga upphovsmän:	Berger, Robert (Prof. Dr.) (BetreuerIn (Doktorarbeit))
Materialtyp:	Dissertation
Språk:	engelska
Publicerad:	Philipps-Universität Marburg 2018
Ämnen:	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
Länkar:	PDF-fulltext
Taggar:	Lägg till en tagg Inga taggar, Lägg till första taggen!

No citations were found for this record.

Accurate Prediction of Core Properties for Chiral Molecules using Pseudo Potentials

Liknande verk