Electron localizability indicator for correlated wavefunctions. II Antiparallel-spin pairs

Kohout, Miroslav; Pernal, Katarzyna; Wagner, Frank R.; Grin, Yu.

doi:10.1007/s00214-005-0671-y

Cited by 136 publications

(185 citation statements)

References 13 publications

Supporting

Mentioning

175

Contrasting

Unclassified

Order By: Relevance

“…4). In Rh 2 Ga 9 the attractors are shifted from the Ga5ϪGa bonds toward the RhϪGa5 contact, forming a ring attractor set similar to the ScϪGa bonds observed in [16] for ScGa molecule. This suggests a more directional RhϪGa5 interaction in comparison with RhϪAl5, which inhibits the achievement of higher symmetry in the the two gallides T 2 Ga 9 .…”

Section: Resultssupporting

confidence: 58%

The Co₂Al₉ Structure Type Revisited.

Bostroem¹,

Rösner²,

Prots³

et al. 2005

ChemInform

View full text Add to dashboard Cite

Abstract. The centrosymmetric structure of Co 2 Al 9 (space group P2 1 /c, Pearson symbol mP22), the isotypic structures of Rh 2 Al 9 and Ir 2 Al 9 and the slightly distorted acentric structures of Rh 2 Ga 9 and Ir 2 Ga 9 (space group Pc) were reinvestigated from single crystal X-ray diffraction data. The structure of Rh 2 Ga 9 represents a new structure type. The difference between the aluminides and the galDer Strukturtyp Co 2 Al 9 erneut untersucht Inhaltsübersicht. Die zentrosymmetrische Struktur der Verbindung Co 2 Al 9 (Raumgruppe P2 1 /c, Pearson-Symbol mP22), die isotypen Strukturen Rh 2 Al 9 und Ir 2 Al 9 , sowie die leicht verzerrten azentrischen Strukturen Rh 2 Ga 9 und Ir 2 Ga 9 (Raumgruppe Pc) wurden auf der Basis der Einkristall-Röntgenbeugungsdaten erneut unter-

show abstract

Section: Resultssupporting

confidence: 58%

The Co₂Al₉ Structure Type Revisited.

Bostroem¹,

Rösner²,

Prots³

et al. 2005

ChemInform

View full text Add to dashboard Cite

show abstract

“…Based on the pair density, it is not explicitly accessible from a Density Functional Theory (DFT) calculation [83]. Consequently, the ELI-D is strictly justified within wave function-based theories, e.g., Hartree-Fock (HF) and post-HF methods such as the complete active space (CAS) and configuration interaction (CI) methods [84][85][86]. However, at least formally, the functional can be derived from the Kohn-Sham orbitals within the framework of DFT yielding reliable results [87].…”

Section: Topological Analysis Of the Electron Densitymentioning

confidence: 99%

Electronic structure theory to decipher the chemical bonding in actinide systems

Dognon

2017

Coordination Chemistry Reviews

View full text Add to dashboard Cite

International audienceThe chemical bonding in actinide compounds is usually analysed by inspecting the shape and the occupation of the orbitals or by calculating bond orders which are based on orbital overlap and occupation numbers. However, this may not give a definite answer because the choice of the partitioning method may strongly influence the result possibly leading to qualitatively different answers. In this review, we summarized the state-of-the-art of methods dedicated to the theoretical characterisation of bonding including charge, orbital, quantum chemical topology and energy decomposition analyses. This review is not exhaustive but aims to highlight some of the ways opened up by recent methodological developments. Various examples have been chosen to illustrate this progress

show abstract

“…Moreover, Kohout et al have recently proposed an antiparallel version of the localization function. 36 Finally, the paper of Scemama et al 37 should also be mentioned in this context because of the definition of the electron pair localization function ͑EPLF͒ constructed by analogy with the ELF in order to compute this function from quantum Monte Carlo data.…”

Section: On the Equivalence Of Already Proposed Derivations Of The Comentioning

confidence: 99%

Electron localization function at the correlated level

Matito

Silvi

Duran

et al. 2006

The Journal of Chemical Physics

158

121

View full text Add to dashboard Cite

The electron localization function ͑ELF͒ has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate this function for correlated wave functions have been carried out. Here, a formulation of ELF valid for mono-and multiconfigurational wave functions is given and compared with previous recently reported approaches. The method described does not require the use of the homogeneous electron gas to define the ELF, at variance with the ELF definition given by Becke. The effect of the electron correlation in the ELF, introduced by means of configuration interaction with singles and doubles calculations, is discussed in the light of the results derived from a set of atomic and molecular systems.

show abstract

Electron localizability indicator for correlated wavefunctions. II Antiparallel-spin pairs

Cited by 136 publications

References 13 publications

The Co₂Al₉ Structure Type Revisited.

The Co₂Al₉ Structure Type Revisited.

Electronic structure theory to decipher the chemical bonding in actinide systems

Electron localization function at the correlated level

Contact Info

Product

Resources

About

Electron localizability indicator for correlated wavefunctions. II Antiparallel-spin pairs

Cited by 136 publications

References 13 publications

The Co2Al9 Structure Type Revisited.

The Co2Al9 Structure Type Revisited.

Electronic structure theory to decipher the chemical bonding in actinide systems

Electron localization function at the correlated level

Contact Info

Product

Resources

About

The Co₂Al₉ Structure Type Revisited.

The Co₂Al₉ Structure Type Revisited.