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Spatial Separation of Molecular Conformers and Clusters
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Are there atomic orbitals in a molecule?

I Mayer1, I Bakó, A Stirling

  • 1Chemical Research Center, Hungarian Academy of Sciences, Budapest, Hungary.

The Journal of Physical Chemistry. A
|June 25, 2011
PubMed
Summary
This summary is machine-generated.

This study introduces effective atomic orbitals (AOs) derived from plane-wave DFT calculations. For nonhypervalent atoms, these effective AOs mirror minimal basis set orbitals, simplifying molecular orbital (MO) representation.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Accurate representation of molecular orbitals (MOs) is crucial in computational chemistry.
  • Traditional methods often rely on atom-centered basis sets, which can introduce approximations.
  • Understanding the nature of atomic orbitals (AOs) in molecular environments is key to interpreting chemical bonding.

Purpose of the Study:

  • To develop and validate a method for calculating effective atomic orbitals (AOs) without using atom-centered functions.
  • To analyze the composition and behavior of these effective AOs in different chemical systems.
  • To determine the role of specific orbital types, such as d-orbitals, in describing bonding, particularly for hypervalent and positively charged atoms.

Main Methods:

  • Utilized the "fuzzy atoms" analysis method.
  • Employed numerical molecular orbitals (MOs) obtained from plane-wave Density Functional Theory (DFT) calculations.
  • Avoided the introduction of any atom-centered basis functions during the calculation.

Main Results:

  • Identified effective AOs with significant occupation numbers for nonhypervalent atoms, corresponding to the number of orbitals in their classical minimal basis sets.
  • Demonstrated that MOs in nonhypervalent systems can be represented as sums of these effective AOs, closely resembling atomic minimal basis orbitals or their hybrids.
  • Found that for hypervalent atoms, additional d-type orbitals are important for describing back-donation.
  • Observed a similar role for d-type orbitals in strongly positive carbon atoms.
  • Showed the method's utility in distinguishing conceptual importance from numerical effects of polarization functions.

Conclusions:

  • The "fuzzy atoms" analysis provides a basis-set-free method to derive effective atomic orbitals (AOs).
  • Effective AOs offer a chemically intuitive representation of molecular orbitals (MOs), especially for nonhypervalent systems.
  • The study highlights the importance of d-orbitals in describing bonding in hypervalent and certain positively charged atomic environments.