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Related Concept Videos

Electronic Structure of Atoms02:28

Electronic Structure of Atoms


An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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...
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
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,...
VSEPR Theory02:37

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Frontiers in electronic structure theory.

C David Sherrill1

  • 1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA. sherrill@gatech.edu

The Journal of Chemical Physics
|March 25, 2010
PubMed
Summary
This summary is machine-generated.

Electronic structure theory advances quantum chemical computations. New methods address electronic near-degeneracies and dispersion interactions, improving accuracy and efficiency for complex molecular systems.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Theoretical chemistry

Background:

  • Accurate quantum chemical computations are essential for understanding molecular behavior.
  • Challenges include describing electronic near-degeneracies and long-range dispersion interactions.
  • Computational cost remains a barrier for large systems.

Purpose of the Study:

  • To review current and emerging research in electronic structure theory.
  • To highlight advancements in addressing key computational challenges.
  • To discuss techniques improving accuracy and efficiency.

Main Methods:

  • Exploring novel electronic structure methods.
  • Investigating techniques for reduced-scaling computations.
  • Examining density fitting and explicit correlation methods.

Main Results:

  • Progress is being made in accurately describing near-degeneracies and dispersion interactions.
  • Reduced-scaling methods and basis set extrapolation enhance computational feasibility.
  • Density fitting and explicit correlation show promise for overcoming limitations.

Conclusions:

  • Electronic structure theory is rapidly evolving, expanding the capabilities of quantum chemistry.
  • Emerging techniques offer solutions for previously intractable problems in computational chemistry.
  • Continued research promises more accurate and efficient simulations for complex molecular systems.