scholarly journals Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties

2018 ◽  
Vol 20 (36) ◽  
pp. 23424-23432 ◽  
Author(s):  
Paweł Tecmer ◽  
Cristina E. González-Espinoza
Keyword(s):  
Detailed Analysis ◽  
Excited States ◽  
Electron Correlation ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Spectroscopic Parameters ◽  
Electron Correlation Effects ◽  
Spinor Basis

Our study provides a reliable set of spectroscopic parameters and a detailed analysis of the electron correlation effects in the ThO and ThS molecules.

scholarly journals Fine Structure of the 1s2s2p 4P0 and 1s2p2 4P Doubly Excited States of Lithiumlike Si XII

1988 ◽  
Vol 102 ◽  
pp. 111-114
Author(s):  
J.P. Buchet ◽  
M.C. Buchet-Poulizac ◽  
A. Denis ◽  
J. Désesquelles ◽  
M. Druetta ◽  
...  
Keyword(s):  
Fine Structure ◽  
Excited States ◽  
Electron Correlation ◽  
Ion Beam ◽  
Correlation Effects ◽  
Doubly Excited States ◽  
Doubly Excited ◽  
Electron Correlation Effects ◽  
Far Ultraviolet ◽  
Fast Ion

AbstractThe ls2s2p4P0- ls2p24P transitions of Si XII have been investigated using fast ion beam spectroscopy in the far ultraviolet. The results for fine structure intervals and term separation represent the highest Z test of electron correlation effects and relativistic contributions in doubly excited states of lithiumlike ions.

Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies

2020 ◽  
Vol 22 (45) ◽  
pp. 26167-26177
Author(s):  
Chaoqun Zhang ◽  
Hannah Korslund ◽  
Yewei Wu ◽  
Shiqian Ding ◽  
Lan Cheng
Keyword(s):  
Laser Cooling ◽  
Electron Correlation ◽  
Accurate Prediction ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Cluster Calculations ◽  
Accurate Treatment ◽  
Electron Correlation Effects ◽  
Coupled Cluster Calculations

Benchmark relativistic coupled-cluster calculations for yttrium monoxide (YO) with accurate treatment of relativistic and electron correlation effects are reported.

scholarly journals Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

2017 ◽  
Vol 19 (14) ◽  
pp. 9374-9391 ◽  
Author(s):  
Yury Minenkov ◽  
Giovanni Bistoni ◽  
Christoph Riplinger ◽  
Alexander A. Auer ◽  
Frank Neese ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Alkaline Earth ◽  
Valence Electron ◽  
Alkaline Earth Metals ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Critical Importance ◽  
Natural Orbital ◽  
Cluster Reaction ◽  
Electron Correlation Effects

The sub-valence electron correlation effects are of critical importance for accurate energetics of alkali and alkaline-earth complexes from (DLPNO-)CCSD(T) calculations.

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects

2009 ◽  
Vol 109 (14) ◽  
pp. 3315-3324 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Yasuyuki Nakanishi ◽  
Toru Saito ◽  
Takashi Kawakami ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Correlation Effects ◽  
Electron Correlation Effects

Nonnuclear Maxima in the Charge Density

1993 ◽  
Vol 48 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Kenneth E. Edgecombe ◽  
Vedene H. Smith, Jr. ◽  
Florian Müller-Plathe
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Electron Correlation ◽  
Basis Set ◽  
Valence Shell ◽  
Correlation Effects ◽  
Electron Correlation Effects

Abstract Basis-set and electron-correlation effects on the appearance and disappearance of nonnuclear maxima in the electron density are examined in Li2 , Na2 , Na4 and Na5 . It is shown that nonnuclear attractors can be removed in all cases except Li2 . The appearance of a pseudoatom in a lithium molecule correlates remarkably well with the size of the region, in an atomic calculation, of V2r(r) for the valence shell of the atom. This and the fact that the pseudoatom is also present in the promolecule indicate that the pseudoatoms are remnants of, or in fact are portions of, atoms that are not perturbed enough in the molecule to remove an essentially atomic characteristic.

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