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Related Concept Videos

Molecular Orbital Theory I02:35

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Analyzing molecular static linear response properties with perturbed localized orbitals.

Jochen Autschbach1, Harry F King

  • 1Department of Chemistry, State University of New York at Buffalo, New York 14260-3000, USA. jochena@buffalo.edu

The Journal of Chemical Physics
|August 7, 2010
PubMed
Summary
This summary is machine-generated.

Localized molecular orbital (LMO) contributions are calculated for molecular properties. This method allows for chemically intuitive property decomposition and demonstrates approximate transferability of polarizability contributions in similar molecules.

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Area of Science:

  • Quantum chemistry
  • Computational chemistry
  • Theoretical chemistry

Background:

  • Localized molecular orbitals (LMOs) offer a chemically intuitive picture of electronic structure.
  • Calculating LMOs under external perturbations is essential for understanding molecular responses.

Purpose of the Study:

  • To develop and apply a method for calculating perturbed LMOs using analytic derivative techniques.
  • To investigate the contributions of LMOs to molecular properties like polarizability.

Main Methods:

  • Analytic derivative techniques were used to calculate perturbed LMOs to first order.
  • An iterative sequence of 2x2 orbital rotations was employed for implementation.
  • The method was validated by calculating electric-field perturbations on molecules.

Main Results:

  • Boys LMO contributions to electronic static polarizability were computed for ethene, ethyne, and fluoroethene.
  • Electric-field perturbation of the r(2) expectation value was analyzed.
  • A comparison with Pipek-Mezey localization for ethene was performed.

Conclusions:

  • The developed method enables a chemically intuitive decomposition of molecular properties.
  • LMO contributions facilitate the analysis of structure-property relationships.
  • Polarizability contributions exhibit approximate transferability across similar molecular systems.