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 Shape and Polarity

Molecular Shape and Polarity

Dipole Moment of a Molecule

VSEPR Theory and the Basic Shapes

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Resonance and Hybrid Structures

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.

Resonance

Resonance

The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N-O and N=O bonds.

You might also read

Related Articles

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

Sort by

Same author

Interstellar ice embedded glycine response to H<sup>+</sup>/proton irradiation. A theoretical study.

Physical chemistry chemical physics : PCCP·2026

Same author

Stability of ice-embedded glycine under space ionizing radiations: a RT-TD-DFT and DFT study.

Life sciences in space research·2026

Same author

Electron-Induced Fragmentation Dynamics of 1-Methylpyrene (C<sub>17</sub>H<sub>12</sub>) Dications and Trications: C<sub>2</sub>H<sub><i>x</i></sub><sup><i>q</i>+</sup> Release Pathways.

The journal of physical chemistry. A·2026

Same author

Rotational Behavior in Piano Stool Ru(II) Complexes with Bulky-Substituted Cyclopentadienyl Ligands.

ACS organic & inorganic Au·2026

Same author

The ARMAGNHAC Database: A Ratio-based Molecular Analyzer and Generator of Numerous Hydrogenated Amorphous Carbons.

The journal of physical chemistry. A·2025

Same author

Adsorption of Silver Clusters on Naphthalene: Theoretical Insights into Structural, Energetic, Electronic, and Infrared Properties.

The journal of physical chemistry. A·2025

Search research articles

Related Experiment Video

Updated: Mar 12, 2026

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

Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding

Kseniia A Korchagina¹, Aude Simon¹, Mathias Rapacioli¹

¹Laboratoire de Chimie et Physique Quantiques (LCPQ), Université de Toulouse III [UPS] and CNRS , 118 Route de Narbonne, F-31062 Toulouse, France.

The Journal of Physical Chemistry. A

|November 5, 2016

Summary

Researchers explored the structure and stability of sulfur-containing water clusters using advanced computational methods. The Self-Consistent-Charge Density-Functional based Tight-Binding (SCC-DFTB) scheme accurately models these complex systems, enabling studies of larger aggregates.

More Related Videos

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Related Experiment Videos

Last Updated: Mar 12, 2026

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

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Area of Science:

Computational Chemistry
Physical Chemistry
Materials Science

Background:

Sulfur-containing water clusters, such as sulfate and sulfuric acid aggregates, are relevant in atmospheric and environmental chemistry.
Understanding their structural and stability properties is crucial for various chemical processes.

Purpose of the Study:

To investigate the structural and stability properties of (H2O)nSO42- and (H2O)nH2SO4 clusters.
To evaluate the accuracy of the Self-Consistent-Charge Density-Functional based Tight-Binding (SCC-DFTB) method for these systems.
To enable the study of larger sulfur-containing water clusters.

Main Methods:

Global optimization search for low-energy isomers.
Combination of parallel-tempering molecular dynamics and periodic gradient-driven quenches.
Energy and energy-gradient calculations using the SCC-DFTB scheme.
Validation against MP2, DFT, and ab initio calculations for small systems.

Main Results:

SCC-DFTB provides an accurate description of both neutral and ionic sulfur-containing water clusters, comparable to DFT.
The method successfully models complex potential energy landscapes, including hydrogen bonds and proton transfers.
Structural and stability features of clusters with up to 20 water molecules were determined.

Conclusions:

SCC-DFTB is a reliable and efficient method for studying sulfur-containing water clusters.
This approach facilitates the investigation of large, complex clusters that are computationally challenging for traditional ab initio methods.
The study provides valuable insights into the properties of these environmentally relevant aggregates.