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

Ionization Energy03:12

Ionization Energy

44.3K
The amount of energy required to remove the most loosely bound electron from a gaseous atom in its ground state is called its first ionization energy (IE1). The first ionization energy for an element, X, is the energy required to form a cation with 1+ charge:
44.3K
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

30.8K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
30.8K
The Born-Haber Cycle02:44

The Born-Haber Cycle

25.8K
Lattice Energy 
25.8K
Chemical Ionization (CI) Mass Spectrometry01:21

Chemical Ionization (CI) Mass Spectrometry

1.7K
The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
1.7K
Finding Electric Potential From Electric Field01:13

Finding Electric Potential From Electric Field

6.0K
For a system of charges, it is easy to calculate the system's potential because potential is a scalar quantity. However, in some instances where calculating the electric field is more straightforward than finding the potential, the electric field is used to calculate the system's potential. For a positive charge, the electric field is radially outward, and the potential is positive at any finite distance from the positive charge. In such an electric field, the motion away from the...
6.0K
The Bohr Model02:18

The Bohr Model

82.7K
Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as the...
82.7K

You might also read

Related Articles

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

Sort by
Same author

Simplified Ring and Ladder Renormalizations in Electron-Propagator Calculations of Molecular Ionization Energies.

The journal of physical chemistry. A·2025
Same author

Automatic Generation of Even-Tempered Auxiliary Basis Sets with Shared Exponents for Density Fitting.

Journal of chemical theory and computation·2025
Same author

Electron-propagator methods versus experimental ionization energies.

The Journal of chemical physics·2025
Same author

Numerical analysis of the complete active-space extended Koopmans's theorem.

The Journal of chemical physics·2024
Same author

Electron Binding Energies of Open-Shell Species from Diagonal Electron-Propagator Self-Energies with Unrestricted Hartree-Fock Spin-Orbitals.

The journal of physical chemistry. A·2024
Same author

<i>Ab Initio</i> Electron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities.

The journal of physical chemistry. A·2024

Related Experiment Video

Updated: Mar 19, 2026

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

9.1K

Composite electron propagator methods for calculating ionization energies.

Manuel Díaz-Tinoco1, O Dolgounitcheva1, V G Zakrzewski1

  • 1Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA.

The Journal of Chemical Physics
|June 17, 2016
PubMed
Summary

Composite electron-propagator (CEP) techniques offer an efficient way to calculate molecular ionization energies. These methods balance accuracy and computational cost, providing reliable results for various molecules, including those relevant to photovoltaics.

More Related Videos

Sample Preparation and Experimental Design for In Situ Multi-Beam Transmission Electron Microscopy Irradiation Experiments
08:31

Sample Preparation and Experimental Design for In Situ Multi-Beam Transmission Electron Microscopy Irradiation Experiments

Published on: June 27, 2022

2.4K
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

Related Experiment Videos

Last Updated: Mar 19, 2026

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

9.1K
Sample Preparation and Experimental Design for In Situ Multi-Beam Transmission Electron Microscopy Irradiation Experiments
08:31

Sample Preparation and Experimental Design for In Situ Multi-Beam Transmission Electron Microscopy Irradiation Experiments

Published on: June 27, 2022

2.4K
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

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Accurate determination of molecular ionization energies is crucial for understanding chemical processes and designing new materials.
  • Traditional methods can be computationally expensive, limiting their application to smaller systems or requiring significant resources.

Purpose of the Study:

  • To evaluate the efficiency and accuracy of various composite electron-propagator (CEP) techniques for calculating ionization energies.
  • To identify optimal CEP methods that balance computational cost with predictive power for molecular ionization potentials.

Main Methods:

  • Employed composite electron-propagator (CEP) techniques, combining large basis sets with simpler approximations and small basis sets with advanced correlation methods.
  • Tested diagonal, second-order electron propagator results with large basis sets, integrated with higher-order results from smaller basis sets.
  • Utilized complete-basis-set extrapolation for second-order results and various higher-order calculations (third-order, partial third-order, renormalized partial-third order, outer valence Green's function) with small basis sets.

Main Results:

  • Demonstrated that specific CEP methods offer a useful compromise between accuracy and computational efficiency for ionization energy calculations.
  • Analyzed both vertical and adiabatic ionization energies, providing specific recommendations for the application of regular and composite methods.
  • Showcased the capability of CEP methods for large molecules, including 22 organic molecules for photovoltaic devices, benzo[a]pyrene, Mg-octaethylporphyrin, and C60.

Conclusions:

  • Composite electron-propagator (CEP) techniques provide an efficient and accurate approach for determining molecular ionization energies.
  • Recommended CEP strategies enable reliable calculations for complex organic molecules relevant to materials science and photovoltaic applications.
  • These findings facilitate the computational design and discovery of novel materials with desired electronic properties.