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

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to the...
IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single stretching vibration...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Concept of Resonance and its Characteristics01:19

Concept of Resonance and its Characteristics

If a driven oscillator needs to resonate at a specific frequency, then very light damping is required. An example of light damping includes playing piano strings and many other musical instruments. Conversely, to achieve small-amplitude oscillations as in a car's suspension system, heavy damping is required. Heavy damping reduces the amplitude, but the tradeoff is that the system responds at more frequencies. Speed bumps and gravel roads prove that even a car's suspension system is not immune...
Standing Waves01:17

Standing Waves

Sometimes waves do not seem to move; rather, they just vibrate in place. Unmoving waves can be seen on the surface of a glass of milk kept in a refrigerator, which is one example of standing waves. Vibrations from the refrigerator motor create waves on the milk that oscillate up and down but do not seem to move across the surface. These waves are formed or created by the superposition of two or more identical moving waves in opposite directions. The waves move through each other, with their...

You might also read

Related Articles

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

Sort by
Same author

Charge Transfer Interaction between <i>Ab Initio</i> and Effective Fragment Potential Molecules.

Journal of chemical theory and computation·2026
Same author

Electron repulsion integral evaluation over f-type functions on GPUs via OpenMP offloading.

The Journal of chemical physics·2026
Same author

Hierarchical Truncations for Many-Body Expansion Potentials.

Journal of chemical theory and computation·2026
Same author

Speeding Up Hartree-Fock in JuliaChem with Density Fitting.

Journal of chemical theory and computation·2026
Same author

Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN.

Journal of chemical theory and computation·2026
Same author

Theoretical study of Si/C alternately substituted annulenes with a belt structure.

Physical chemistry chemical physics : PCCP·2025

Related Experiment Video

Updated: Jun 27, 2026

Simulation of Human-induced Vibrations Based on the Characterized In-field Pedestrian Behavior
10:52

Simulation of Human-induced Vibrations Based on the Characterized In-field Pedestrian Behavior

Published on: April 13, 2016

Predicting accurate vibrational frequencies for highly anharmonic systems.

Bosiljka Njegic1, Mark S Gordon

  • 1Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.

The Journal of Chemical Physics
|December 3, 2008
PubMed
Summary

New methods for generating potential energy surfaces (PES) in vibrational self-consistent field (VSCF) calculations improve accuracy. Enhanced parallelization allows for higher-level theories and larger basis sets in computational chemistry.

More Related Videos

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

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Related Experiment Videos

Last Updated: Jun 27, 2026

Simulation of Human-induced Vibrations Based on the Characterized In-field Pedestrian Behavior
10:52

Simulation of Human-induced Vibrations Based on the Characterized In-field Pedestrian Behavior

Published on: April 13, 2016

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

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • The vibrational self-consistent field (VSCF) method is a key tool for calculating molecular vibrational frequencies.
  • Accurate generation of the potential energy surface (PES) is crucial for the reliability of VSCF calculations.
  • Existing methods for PES generation can be computationally intensive and limited in flexibility.

Purpose of the Study:

  • To introduce significant improvements in the generation of potential energy surfaces (PES) for the vibrational self-consistent field (VSCF) method.
  • To enhance the accuracy and applicability of VSCF calculations for determining vibrational frequencies.
  • To enable the use of more rigorous theoretical treatments and larger computational resources.

Main Methods:

  • Implemented a flexible range of displacements for PES computation.
  • Utilized normal mode displacement vectors expressed in internal coordinates instead of Cartesian coordinates.
  • Introduced coarse-grained parallelization for the computationally demanding PES calculations.

Main Results:

  • Achieved higher accuracy in calculated vibrational frequencies due to improved PES generation.
  • Demonstrated the capability to employ higher levels of theory and larger basis sets.
  • Successfully applied the new VSCF procedure to systems including H(3)(+), HNO(2), and HNO(3).

Conclusions:

  • The enhanced VSCF procedure offers a more accurate and computationally efficient approach to vibrational frequency calculations.
  • The method's flexibility and improved accuracy make it applicable to a wider range of chemical systems.
  • Further advancements in PES generation significantly contribute to the field of computational quantum chemistry.