Bound electronic states of the smallest fullerene C20− anion

2018 ◽  
Vol 20 (25) ◽  
pp. 17434-17441 ◽  
Author(s):  
Yi-Fan Yang ◽  
Shachar Klaiman ◽  
Evgeniy V. Gromov ◽  
Lorenz S. Cederbaum
Keyword(s):  
Electronic States ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
High Level ◽  
Coupled Cluster Calculations

We report on high-level coupled-cluster calculations for the anion states of the smallest fullerene C20.

How Important are High-Level ab initio Treatments for the Interaction Dipole Moment and Polarizability of Hene?

2005 ◽  
Vol 1 (3) ◽  
pp. 117-121 ◽  
Author(s):  
Panaghiotis Karamanis ◽  
George Maroulis
Keyword(s):  
Dipole Moment ◽  
Basis Set ◽  
Coupled Cluster ◽  
Hartree Fock ◽  
Cluster Calculations ◽  
Interaction Dipole Moment ◽  
Moller Plesset ◽  
High Level ◽  
Plesset Perturbation Theory ◽  
Coupled Cluster Calculations

We report calculations of the interaction dipole moment and polarizability for the HeNe heterodiatom. Our results are extracted from finite-field Møller-Plesset perturbation theory and coupled cluster calculations with a large, flexible Gaussian-type basis set. At post-Hartree-Fock level, the interaction dipole moment is method-sensitive for relatively short internuclear separations R/a0 while the interaction polarizability becomes rapidly method-insensitive for R/a0 > 2.5.

Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,−

2018 ◽  
Vol 20 (21) ◽  
pp. 14578-14586 ◽  
Author(s):  
Nuno M. S. Almeida ◽  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Photoelectron Spectrum ◽  
Electronic States ◽  
Reference Configuration ◽  
Coupled Cluster ◽  
Excited Electronic States ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Multi-reference configuration interaction and coupled cluster calculations were carried out for the ground and several low-lying excited electronic states for PdO, PdO+, and PdO−. The photoelectron spectrum peaks of PdO were assigned.

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