Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (20...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2018-02, Vol.148 (5), p.054107-054107
Hauptverfasser:	Sen, Sangita, Shee, Avijit, Mukherjee, Debashis
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Coupling (molecular) Electron spin Ground state Hamiltonian functions Heavy elements Ionization potentials Nuclei (nuclear physics) Operators Orbitals Relativism Relativistic effects Relativistic theory Theory
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!