Jove
Visualize
Contact Us

Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.5K
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...
31.5K
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

880
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
880
Ampere-Maxwell's Law: Problem-Solving01:17

Ampere-Maxwell's Law: Problem-Solving

1.3K
A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of the...
1.3K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

14.6K
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...
14.6K
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

6.1K
The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so that...
6.1K
Debye–Huckel–Onsager Conductance Equation01:28

Debye–Huckel–Onsager Conductance Equation

69
The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect.
69

You might also read

Related Articles

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

Sort by
Same author

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same author

Analytic gradients and geometry optimization for orbital-optimized pair coupled cluster doubles.

The Journal of chemical physics·2026
Same author

A Flexible, Automated, and Basis-Set-Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wave Functions and Its Application to Inter- and Intramolecular Cases.

The journal of physical chemistry letters·2026
Same author

Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the π-Linker of Carbazole-Based Systems.

The journal of physical chemistry. A·2025
Same author

Electron Affinities from Equation-of-Motion Frozen Pair-Type Coupled Cluster Methods and Their Dependence on Single Excitations, Molecular Orbitals, and Basis Set Sizes.

Journal of chemical theory and computation·2025
Same author

Expectation Value-pCCD-Based Methods for Single-Electron Properties.

The journal of physical chemistry. A·2025
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 Experiment Video

Updated: Mar 14, 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

8.8K

Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD.

Seyedehdelaram Jahani1, Katharina Boguslawski1, Paweł Tecmer1

  • 1Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudziądzka 5, Toruń 87-100, Poland.

Journal of Chemical Theory and Computation
|March 13, 2026
PubMed
Summary
This summary is machine-generated.

We developed a new computational model for calculating ionization potentials (IPs) using pair Coupled Cluster Doubles (pCCD). This efficient method provides accurate IPs comparable to more complex techniques, even with small basis sets.

More Related Videos

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

8.4K
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

9.0K

Related Experiment Videos

Last Updated: Mar 14, 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

8.8K
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

8.4K
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

9.0K

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Calculating ionization potentials (IPs) is crucial for understanding molecular properties.
  • Existing methods can be computationally expensive or lack accuracy.
  • The pair Coupled Cluster Doubles (pCCD) wave function offers a promising foundation for electronic structure calculations.

Purpose of the Study:

  • To introduce a novel, computationally efficient mean-field-like model for calculating ionization potentials (IPs).
  • To combine the extended Koopmans' theorem (EKT) with the orbital-optimized (oo)-pCCD ansatz.
  • To benchmark the accuracy and efficiency of the new EKT(pCCD) model.

Main Methods:

  • Development of a mean-field-like computational model based on the pCCD wave function.
  • Integration of the extended Koopmans' theorem (EKT) with the variationally orbital-optimized (oo)-pCCD ansatz.
  • Calculation of 1- and 2-particle reduced density matrices for constructing the generalized Fock matrix.

Main Results:

  • The EKT(pCCD) method exhibits negligible computational cost (O(N^3)).
  • IPs calculated using EKT(pCCD) show significant improvement over modified Koopmans' methods.
  • The model achieves accuracy comparable to computationally intensive IP-EOM-pCCD and approaches CCSD(T) reference values (mean error of 0.05 eV).
  • Results demonstrate near-independence from basis set size, yielding reliable IPs even with small basis sets.

Conclusions:

  • The EKT(pCCD) model offers an efficient and accurate approach for calculating ionization potentials.
  • This method provides a valuable tool for electronic structure studies, particularly for large systems.
  • The basis set independence makes EKT(pCCD) a practical choice for routine calculations.