Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

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...
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 - 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,...
Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
Valence Bond Theory02:45

Valence Bond Theory

Overview of Valence Bond Theory
Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Mapping the crystallization landscape of rare earth MOFs: a high-throughput investigation of structure, kinetics, and selectivity.

Chemical science·2026
Same author

Quantitative prediction of siRNA complexation by ionizable drugs enables their codelivery in nanoparticles.

Science advances·2026
Same author

Lessons From Drug Discovery for Cryoprotective Agent Design: An AI-Oriented Perspective.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same author

Photochemical post-functionalization of polystyrene enables accelerated chemical recycling.

Chemical science·2026
Same author

Adsorption Hysteresis Under Control: Tuning Host-Guest Interactions via a Genetic Algorithm.

ACS nano·2026
Same author

AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 Inhibitors.

bioRxiv : the preprint server for biology·2026

Related Experiment Video

Updated: May 16, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Computational complexity in electronic structure.

James Daniel Whitfield1, Peter John Love, Alán Aspuru-Guzik

  • 1Vienna Center for Quantum Science and Technology (VCQ), Boltzmanngasse 5, 1090 Vienna, Austria. James.Whitfield@univie.ac.at

Physical Chemistry Chemical Physics : PCCP
|November 23, 2012
PubMed
Summary
This summary is machine-generated.

Computational chemistry faces limitations due to approximations. Theoretical computer science reveals these challenges may stem from the inherent difficulty of simulating quantum systems, offering new insights into model chemistries.

More Related Videos

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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

Published on: October 12, 2019

Related Experiment Videos

Last Updated: May 16, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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

Published on: October 12, 2019

Area of Science:

  • Quantum chemistry
  • Theoretical computer science
  • Computational complexity

Background:

  • Efficient model chemistries in quantum chemistry rely on approximations or truncated Hilbert spaces.
  • These limitations may arise from the fundamental difficulty of simulating quantum systems, as suggested by theoretical computer science.
  • Quantum information processing offers novel perspectives on the ultimate limits of computation.

Purpose of the Study:

  • To review the fundamentals of computational complexity within the context of chemistry.
  • To analyze common quantum chemistry model chemistries, such as Hartree-Fock and density functional theory, through the lens of computational complexity.
  • To provide a new understanding of widely used model chemistries by connecting them to computational complexity theory.

Main Methods:

  • Review of fundamental concepts in computational complexity.
  • Application of computational complexity theory to analyze limitations in quantum chemistry models.
  • Discussion of recent findings from computational complexity literature relevant to Hartree-Fock and density functional theory.

Main Results:

  • The inherent difficulty of simulating quantum systems contributes to the approximations in current model chemistries.
  • Computational complexity provides a framework for understanding the fundamental limitations of simulating quantum mechanical systems.
  • Analysis of Hartree-Fock and density functional theory reveals their positions within the landscape of computational complexity.

Conclusions:

  • The approximations in quantum chemistry are not solely algorithmic but are linked to the intrinsic complexity of quantum simulations.
  • Computational complexity theory offers valuable insights into the efficiency and limitations of quantum chemistry models.
  • A deeper understanding of computational complexity can guide the development of more accurate and efficient quantum chemistry methods.