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

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
Hybridization of Atomic Orbitals I03:24

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...
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
MO Theory and Covalent Bonding02:40

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...

You might also read

Related Articles

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

Sort by
Same author

Energetics of Noncovalent Interactions of Protein-Ligand Complexes for Drug Discovery.

Journal of chemical information and modeling·2026
Same author

Toward Hydrogen Isotope Separations through Strong Hydrogen Adsorption at Open Copper(I) Sites in an Ultramicroporous Metal-Organic Framework.

Journal of the American Chemical Society·2026
Same author

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory.

The Journal of chemical physics·2026
Same author

An Improved Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory: Which Desirable Properties Are Compatible with Unconditional Size-Consistency and Optimized Chemical Accuracy?

Journal of chemical theory and computation·2026
Same author

Origins of the selectivity of late transition metals of Group 9 and Group 10 for oxidative addition of C-H <i>vs.</i> C-Cl bonds.

Chemical science·2026
Same author

An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations.

Journal of chemical theory and computation·2026
Same journal

On the Nonparametric Diabatization of Coupled Electronic States.

The journal of physical chemistry. A·2026
Same journal

Stability of Some Ternary 13-Atom Icosahedral Clusters Assessed with Geometric, Electronic, and Thermodynamic Criteria.

The journal of physical chemistry. A·2026
Same journal

A Three-Phase Distribution Method for Quantifying the Intermolecular Interactions.

The journal of physical chemistry. A·2026
Same journal

Cooperative Effects in the Inverse Coordination Complexes of Aromatic Azines and Tin(IV) Halides.

The journal of physical chemistry. A·2026
Same journal

The Infrared Spectra of Neutral Dimethyl-Sulfide, -Disulfide and -Sulfoxide Biomarkers in Molecular Beams.

The journal of physical chemistry. A·2026
Same journal

Photoinduced Charge-Transfer Suppresses Triplet Formation Efficiency in Thiocoumarins: Evidence from Ultrafast Spectroscopy and Theoretical Calculations.

The journal of physical chemistry. A·2026
See all related articles

Related Experiment Video

Updated: Jun 8, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Ab initio molecular dynamics with dual basis set methods.

Ryan P Steele1, Martin Head-Gordon, John C Tully

  • 1Department of Chemistry, Yale University, 225 Prospect St., New Haven, Connecticut 06520, USA. ryan.steele@yale.edu

The Journal of Physical Chemistry. A
|October 14, 2010
PubMed
Summary
This summary is machine-generated.

This study introduces efficient dual-basis molecular dynamics simulations for accurate chemical research. These methods significantly reduce computational cost while maintaining trajectory fidelity and spectral accuracy.

More Related Videos

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

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Related Experiment Videos

Last Updated: Jun 8, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Accurate molecular dynamics simulations are crucial for understanding chemical reactions and properties.
  • Traditional ab initio methods can be computationally expensive, limiting their application to larger systems or longer timescales.
  • Developing cost-effective yet accurate computational approaches is essential for advancing chemical research.

Purpose of the Study:

  • To demonstrate the efficacy of on-the-fly, ab initio classical molecular dynamics using a dual basis set potential energy surface.
  • To evaluate the computational cost savings and accuracy of dual-basis self-consistent field (SCF) and resolution-of-the-identity second-order Møller-Plesset perturbation theory (RI-MP2) dynamics.
  • To apply the developed method to investigate the vibrational absorption spectrum of NO(+)(H₂O)₃ isomers.

Main Methods:

  • Implementation of dual basis set potential energy surfaces for ab initio molecular dynamics.
  • Testing of dual-basis self-consistent field (SCF) methods, including Hartree-Fock and density functional theory.
  • Application of resolution-of-the-identity second-order Møller-Plesset perturbation theory (RI-MP2) dynamics.
  • Comparison of computational costs and accuracy against single-basis analogues and extended-Lagrangian methods.

Main Results:

  • Dual-basis molecular dynamics accurately represent single-basis dynamics and vibrational spectra for small systems like the water dimer.
  • Significant computational cost savings were achieved: 58% for SCF methods and 71% for RI-MP2.
  • The timings for the dual-basis methods outperformed idealized extended-Lagrangian molecular dynamics estimates.
  • The method successfully reproduced the broad shared-proton bands in the experimental vibrational absorption spectrum of NO(+)(H₂O)₃ isomers.

Conclusions:

  • On-the-fly dual-basis ab initio molecular dynamics offers a computationally efficient and accurate approach for chemical simulations.
  • This method provides a viable alternative to traditional computationally intensive methods, enabling studies of larger or more complex systems.
  • The successful application to NO(+)(H₂O)₃ isomers highlights the method's potential for investigating complex molecular interactions and spectral properties.