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A one-electron approximation to domain-averaged Fermi hole analysis.

David L Cooper¹, Robert Ponec

¹Department of Chemistry, University of Liverpool, Liverpool L69 7ZD, UK. dlc@liv.ac.uk

Physical Chemistry Chemical Physics : PCCP

|February 23, 2008

Summary

A new pseudo-domain-averaged Fermi hole (pDAFH) method offers a simplified approach to analyzing electron correlation in molecules. This one-electron approximation provides accurate insights when complex correlated pair densities are unavailable.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

Full domain-averaged Fermi hole (DAFH) analysis requires correlated pair density, which is often unavailable.
Accurate analysis of electron correlation is crucial for understanding chemical bonding.

Purpose of the Study:

To introduce a simplified one-electron approximation for DAFH analysis, termed pseudo-DAFH (pDAFH).
To assess the utility of pDAFH by comparing it with DAFH and other electronic structure indices.

Main Methods:

Development of the pseudo-DAFH (pDAFH) method using natural orbitals and occupation numbers.
Application and comparison of pDAFH with DAFH for bond dissociation in H2, N2, and LiH.
Analysis of complex bonding patterns in CH2Li2 and Li4 using pDAFH.
Comparison with shared-electron distribution index (SEDI), pseudo-SEDI (pSEDI), and generalized Wiberg index.

Main Results:

pDAFH provides a viable alternative when correlated pair density is not readily available.
The pDAFH method accurately reflects DAFH analysis for various molecular systems.
Comparisons with SEDI, pSEDI, and generalized Wiberg indices are presented.

Conclusions:

The pDAFH method is a useful tool for analyzing electron correlation in computational chemistry.
This approximation simplifies electronic structure analysis without significant loss of accuracy.
pDAFH extends the applicability of DAFH analysis to a wider range of chemical problems.