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Related Concept Videos

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

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Crystal Field Theory - Octahedral Complexes02:58

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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An efficient linear-scaling CCSD(T) method based on local natural orbitals.

Zoltán Rolik1, Lóránt Szegedy, István Ladjánszki

  • 1MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H-1521 Budapest, P.O. Box 91, Hungary.

The Journal of Chemical Physics
|September 14, 2013
PubMed
Summary
This summary is machine-generated.

This study presents an efficient local coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method. It scales linearly with system size, enabling routine application to large molecules.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Coupled-cluster (CC) methods are essential for accurate electronic structure calculations.
  • High-level CC methods like CCSD(T) suffer from unfavorable computational scaling.
  • Local CC approaches aim to reduce computational cost by exploiting orbital locality.

Purpose of the Study:

  • To develop an improved and efficient general-order local coupled-cluster (CC) approach.
  • To implement this method at the coupled-cluster singles and doubles with perturbative triples [CCSD(T)] level.
  • To enable accurate calculations for larger molecular systems.

Main Methods:

  • Combines cluster-in-molecule and frozen natural orbital (NO) techniques.
  • Employs a two-level domain construction algorithm for localized molecular orbitals (LMOs).
  • Utilizes density fitting and optimized CCSD(T) code within local subspaces.

Main Results:

  • Achieved linear scaling of computation time with system size.
  • Memory and disk space requirements are independent of system size.
  • Demonstrated efficiency comparable to state-of-the-art local CCSD(T) methods.

Conclusions:

  • The developed local CCSD(T) method is highly efficient.
  • It can be routinely applied to molecules with up to 100 atoms.
  • Offers a practical approach for accurate electronic structure calculations of large systems.