Correlation Effects in EOM-CCSD for the Excited States:  Evaluated by AIM Localization Index (LI) and Delocalization Index (DI)

2007 ◽  
Vol 111 (18) ◽  
pp. 3592-3601 ◽  
Author(s):  
Yi-Gui Wang ◽  
Kenneth B. Wiberg ◽  
Nick H. Werstiuk
Keyword(s):  
Excited States ◽  
Correlation Effects ◽  
Localization Index ◽  
Delocalization Index

Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states

2020 ◽  
Vol 224 ◽  
pp. 333-347
Author(s):  
Katarzyna Pernal ◽  
Oleg V. Gritsenko
Keyword(s):  
Excited States ◽  
Correlation Energy ◽  
Correlation Effects ◽  
Dynamic Correlation

In this work we show that the presence of covalent and ionic configurations in a wavefunction gives rise to spatial regions where the effects of suppression and enhancement of correlation energy, respectively, dominate.

Correlation effects in the excited states of polydiacetylene models

1982 ◽  
Vol 88 (2) ◽  
pp. 171-176 ◽  
Author(s):  
Uri Dinur ◽  
Martin Karplus
Keyword(s):  
Excited States ◽  
Correlation Effects

Correlation effects and excited states in conjugated polymers

1986 ◽  
Vol 34 (8) ◽  
pp. 5484-5497 ◽  
Author(s):  
G. W. Hayden ◽  
E. J. Mele
Keyword(s):  
Conjugated Polymers ◽  
Excited States ◽  
Correlation Effects

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.

scholarly journals The Development of Electron Momentum Spectroscopy

1991 ◽  
Vol 44 (3) ◽  
pp. 277 ◽  
Author(s):  
Erich Weigold
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Ground State ◽  
Correlation Effects ◽  
Optically Pumped ◽  
Electron Momentum ◽  
Excited Atoms ◽  
Electron Momentum Spectroscopy ◽  
Momentum Distributions ◽  
Polarised Light

The study of the valence electronic structure of atoms and molecules by (e,2e) spectroscopy, or EMS as it is now known, began in the early 1970s with a series of measurements at Flinders University. The first measurements were on argon, and they showed the importance of correlation effects in the inner valence 3s shell. The first molecular experiments were on methane, and they showed the sensitivity of the momentum distributions to details of the orbital wavefunctions. Until recently all EMS measurements were made on ground state targets with random orientations. We have, however, now made successful EMS measurements on excited states and oriented targets. Sodium atoms in the 32S1/2(F=2) ground state are optically pumped by right-handed circularly polarised light to the excited 32P3/2(F'=3, 1'111"=3) state. Thus the excited atoms are all in the I .e=l, me=l} state. These measurements are discussed in some detail.

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.

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