Fock-space multireference coupled cluster calculations of Auger energies of noble gas elements using relativistic spinors

2019 ◽  
Vol 151 (7) ◽  
pp. 074114
Author(s):  
Rajat K. Chaudhuri ◽  
Sudip Chattopadhyay
Keyword(s):  
Fock Space ◽  
Noble Gas ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations

2008 ◽  
Vol 128 (2) ◽  
pp. 024106 ◽  
Author(s):  
Detlev Figgen ◽  
Anja Wedig ◽  
Hermann Stoll ◽  
Michael Dolg ◽  
Ephraim Eliav ◽  
...  
Keyword(s):  
Fock Space ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Two Component ◽  
Coupled Cluster Calculations

Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2molecule

2013 ◽  
Vol 112 (5-6) ◽  
pp. 751-761 ◽  
Author(s):  
Stephan P.A. Sauer ◽  
Inam Ul Haq ◽  
John R. Sabin ◽  
Jens Oddershede ◽  
Ove Christiansen ◽  
...  
Keyword(s):  
Noble Gas ◽  
Coupled Cluster ◽  
Excitation Energies ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

scholarly journals Concerning the Role of σ-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4477
Author(s):  
Stefano Borocci ◽  
Felice Grandinetti ◽  
Nico Sanna
Keyword(s):  
Molecular Electrostatic Potential ◽  
Noble Gas ◽  
Coupled Cluster ◽  
Structure Stability ◽  
Chemical Bonds ◽  
Cluster Calculations ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Coupled Cluster Calculations

The structure, stability, and bonding character of some exemplary LAr and L-ArBeO (L = He, Ne, Ar, N2, CO, F2, Cl2, ClF, HF, HCl, NH3) were investigated by MP2 and coupled-cluster calculations, and by symmetry-adapted perturbation theory. The nature of the stabilizing interactions was also assayed by the method recently proposed by the authors to classify the chemical bonds in noble-gas compounds. The comparative analysis of the LAr and L-ArBeOunraveled geometric and bonding effects peculiarly related to the σ-hole at the Ar atom of ArBeO, including the major stabilizing/destabilizing role of the electrostatic interactionensuing from the negative/positive molecular electrostatic potential of L at the contact zone with ArBeO. The role of the inductive and dispersive components was also assayed, making itpossible to discernthe factors governing the transition from the (mainly) dispersive domain of the LAr, to the σ-hole domain of the L-ArBeO. Our conclusions could be valid for various types of non-covalent interactions, especially those involving σ-holes of respectable strength such as thoseoccurring in ArBeO.

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