Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

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...

The Quantum-Mechanical Model of an Atom

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.

Electromagnetic Wave Equation

Electromagnetic Wave Equation

Maxwell's equations for electromagnetic fields are related to source charges, either static or moving. These fields act on a test charge, whose trajectory can thus be determined using suitable boundary conditions. The objective of electromagnetism is thus theoretically complete.
However, although electric and magnetic fields were first introduced as mathematical constructs to simplify the description of mutual forces between charges, a natural question emerges from Maxwell's equations:...

Ionization Energy

Ionization Energy

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:

You might also read

Related Articles

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

Sort by

Same author

Universality of shocks in conserved driven single-file motions with bottlenecks.

Physical review. E·2026

Same author

A scalable diagonalization framework for tensor-product bitstring selected configuration interaction.

The Journal of chemical physics·2026

Same author

Relativistic unitary coupled-cluster method for ground-state molecular properties.

The Journal of chemical physics·2026

Same author

Stationary densities and delocalized domain walls in asymmetric exclusion processes competing for finite pools of resources.

Physical review. E·2026

Same author

Insights Into Virus-Encoded RNA Silencing Suppressors Across Viral Families: A Focus on Viruses Infecting Solanaceae Crops.

Physiologia plantarum·2026

Same author

Solvent and pH effects on the ionization energies of bio-organic molecules: a case study of alanine and glycine.

Physical chemistry chemical physics : PCCP·2026

Same journal

Revisiting crossed-correlated baths in open quantum systems simulated by HEOM or T-TEDOPA.

The Journal of chemical physics·2026

Same journal

Vesicle size and membrane composition control monomer transfer pathways in multicomponent lipid vesicles.

The Journal of chemical physics·2026

Same journal

Polaron-mediated exciton dynamics of P(NDI2OD-T2) unveiled by transient absorption spectroscopy under electrochemical conditions.

The Journal of chemical physics·2026

Same journal

Green-Kubo relation in a mesoscale odd fluid model.

The Journal of chemical physics·2026

Same journal

Nitrogenation of microscopic MoS2 surfaces by oxidation scanning probe lithography.

The Journal of chemical physics·2026

Same journal

Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies.

The Journal of chemical physics·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Mar 15, 2026

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

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

Published on: May 27, 2020

Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to

Himadri Pathak¹, Sudip Sasmal¹, Malaya K Nayak²

¹Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411 008, India.

The Journal of Chemical Physics

|August 22, 2016

Summary

This summary is machine-generated.

This study implements a relativistic equation-of-motion coupled-cluster method to calculate ionization potentials for heavy elements and molecules. The findings highlight the critical role of both relativistic effects and electron correlation in achieving accurate results.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Related Experiment Videos

Last Updated: Mar 15, 2026

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

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

Published on: May 27, 2020

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Area of Science:

Quantum Chemistry
Relativistic Effects in Heavy Elements
Computational Atomic and Molecular Physics

Background:

Accurate calculation of electronic properties for heavy systems is challenging due to significant relativistic effects.
Electron correlation also plays a crucial role in the accurate prediction of ionization potentials for these systems.
Existing theoretical methods may not fully capture the interplay of these effects.

Purpose of the Study:

To implement and apply an open-shell reference relativistic equation-of-motion coupled-cluster (RIEC) method with single- and double-excitations.
To calculate the ionization potentials of heavy atomic and molecular systems where relativistic effects are prominent.
To investigate and quantify the impact of electron correlation on calculated ionization potentials at various theoretical levels.

Main Methods:

Four-component relativistic Dirac-Coulomb Hamiltonian was employed.
Open-shell reference relativistic equation-of-motion coupled-cluster (RIEC) method with single- and double-excitation approximations was implemented.
Calculations were performed for heavy atoms (Ag, Cs, Au, Fr, Lr) and molecules (HgH, PbF).

Main Results:

The implemented RIEC method successfully calculated ionization potentials for the selected heavy systems.
Results demonstrate that both relativistic effects and electron correlation are essential for accurate ionization potential predictions.
Comparison with experimental data and other theoretical values validates the accuracy of the developed method.

Conclusions:

The four-component RIEC method provides accurate ionization potentials for heavy atomic and molecular systems.
The study underscores the necessity of including both relativistic corrections and electron correlation for high-accuracy calculations.
This work offers a robust computational tool for studying relativistic effects in heavy element chemistry.