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

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...

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...

¹H NMR: Complex Splitting

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.

VSEPR Theory and the Basic Shapes

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory

You might also read

Related Articles

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

Sort by

Same author

Efficient and scalable electrostatics via spherical grids and treecode summation.

The Journal of chemical physics·2025

Same author

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

The journal of physical chemistry. B·2024

Same author

Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP.

The Journal of chemical physics·2024

Same author

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

The journal of physical chemistry. B·2023

Same author

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

ArXiv·2023

Same author

MBX: A many-body energy and force calculator for data-driven many-body simulations.

The Journal of chemical physics·2023

Search research articles

Related Experiment Video

Updated: Jun 4, 2026

Analyzing Dynamic Protein Complexes Assembled On and Released From Biolayer Interferometry Biosensor Using Mass Spectrometry and Electron Microscopy

Analyzing Dynamic Protein Complexes Assembled On and Released From Biolayer Interferometry Biosensor Using Mass Spectrometry and Electron Microscopy

Published on: August 6, 2018

The Beryllium tetramer: profiling an elusive molecule.

Peter N Ascik¹, Jeremiah J Wilke, Andrew C Simmonett

¹Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.

The Journal of Chemical Physics

|February 24, 2011

Summary

This study details the structure and energetics of beryllium tetramers (Be(4)) using advanced coupled-cluster methods. Findings provide crucial data for the experimental identification of this elusive molecule.

More Related Videos

The Development and Application of Biophysical Assays for Evaluating Ternary Complex Formation Induced by Proteolysis Targeting Chimeras (PROTACS)

The Development and Application of Biophysical Assays for Evaluating Ternary Complex Formation Induced by Proteolysis Targeting Chimeras (PROTACS)

Published on: January 12, 2024

Synthesis and Characterization of Supramolecular Colloids

Synthesis and Characterization of Supramolecular Colloids

Published on: April 22, 2016

Related Experiment Videos

Last Updated: Jun 4, 2026

Analyzing Dynamic Protein Complexes Assembled On and Released From Biolayer Interferometry Biosensor Using Mass Spectrometry and Electron Microscopy

Analyzing Dynamic Protein Complexes Assembled On and Released From Biolayer Interferometry Biosensor Using Mass Spectrometry and Electron Microscopy

Published on: August 6, 2018

The Development and Application of Biophysical Assays for Evaluating Ternary Complex Formation Induced by Proteolysis Targeting Chimeras (PROTACS)

The Development and Application of Biophysical Assays for Evaluating Ternary Complex Formation Induced by Proteolysis Targeting Chimeras (PROTACS)

Published on: January 12, 2024

Synthesis and Characterization of Supramolecular Colloids

Synthesis and Characterization of Supramolecular Colloids

Published on: April 22, 2016

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Beryllium clusters are of interest due to their unique electronic properties.
Experimental identification of Be(4) has been challenging, necessitating theoretical investigation.

Purpose of the Study:

To accurately determine the structure and energetics of the beryllium tetramer (Be(4)).
To provide theoretical benchmarks for future experimental studies.

Main Methods:

State-of-the-art coupled-cluster methods, including extrapolation to the complete basis set (CBS) limit.
Composite approach (c∼CCSDT(Q)) incorporating single, double, and perturbative triple excitations, with corrections for quadruple excitations.
Relativistic and non-Born-Oppenheimer corrections were applied.

Main Results:

Optimized bond length (r(e)) of 2.043 Å.
Dissociation energies D(e) = 89.7 kcal mol(-1) and D(0) = 84.9 kcal mol(-1).
Anharmonic vibrational frequencies computed using VPT2.

Conclusions:

The study provides a comprehensive theoretical characterization of Be(4).
Quadruple excitations have a smaller impact on Be(4) compared to Be(2).
The obtained data will aid in the experimental discovery of Be(4).