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 Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

2.2K
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...
2.2K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.6K
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.6K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.7K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
1.7K
Wave Parameters01:10

Wave Parameters

9.6K
The simplest mechanical waves are associated with simple harmonic motion and repeat themselves for several cycles. These simple harmonic waves can be modeled using a combination of sine and cosine functions. Consider a simplified surface water wave that moves across the water's surface. Unlike complex ocean waves, in surface water waves, water moves vertically, oscillating up and down, whereas the disturbance of the wave moves horizontally through the medium. If a seagull is floating on the...
9.6K
Methods of Medium Optimization01:28

Methods of Medium Optimization

15
Optimizing growth media enhances microbial proliferation and maximizes product yield. Statistical experimental design methodologies provide structured and reproducible approaches, offering progressively higher levels of robustness and efficiency.The One-Factor-at-a-Time (OFAT) MethodThe One-Factor-at-a-Time (OFAT) method involves adjusting a single variable while keeping all others constant. However, it cannot detect interactions between variables, often leading to suboptimal outcomes when...
15
Modes of Standing Waves: II01:04

Modes of Standing Waves: II

1.9K
The starting point for expressing the modes of standing waves is understanding the boundary conditions that the waves must follow. The boundary conditions are derived from the physical understanding of how the standing waves are sustained, that is, how the vibrating particles of the medium behave at the boundaries imposed on them.
For a tube open at one end and closed at the other filled with air, the modes are such that there is always an antinode at the open end and a node at the closed end....
1.9K

You might also read

Related Articles

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

Sort by
Same author

Deaminative Fluorination of Sulfonamides via Aminocyclopropenium Activation.

Organic letters·2026
Same author

Amine-to-Halogen Exchange Enables an Amine-Acid Etherification.

JACS Au·2026
Same author

Nickel-Catalyzed Cross-Dehydrogenative Allylation of Aldehydes.

Journal of the American Chemical Society·2026
Same author

Direct Acylation of Alkyl and Aryl Bromides via Nickel-Catalyzed Aldehyde C-H Functionalization.

The Journal of organic chemistry·2026
Same author

Bridges from Wavefunction Theory to Density Functional Theory.

Annual review of physical chemistry·2026
Same author

Numerical Integration of Slater Basis Functions Over Prolate Spheroidal Grids.

Journal of computational chemistry·2026
Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026
Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026
Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026
Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026
Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Mar 25, 2026

Design and Characterization Methodology for Efficient Wide Range Tunable MEMS Filters
15:25

Design and Characterization Methodology for Efficient Wide Range Tunable MEMS Filters

Published on: February 4, 2018

6.7K

Optimizing Vibrational Coordinates To Modulate Intermode Coupling.

Paul M Zimmerman1, Peter Smereka1

  • 1Department of Chemistry and ‡Department of Mathematics, University of Michigan , Ann Arbor, Michigan 48109, United States.

Journal of Chemical Theory and Computation
|February 26, 2016
PubMed
Summary
This summary is machine-generated.

Efficient vibrational coordinate generation improves molecular computations. New methods minimize couplings, localizing modes like X-H stretches and accelerating convergence in vibrational structure calculations.

More Related Videos

Characterization of Anisotropic Leaky Mode Modulators for Holovideo
09:36

Characterization of Anisotropic Leaky Mode Modulators for Holovideo

Published on: March 19, 2016

8.4K
Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

9.8K

Related Experiment Videos

Last Updated: Mar 25, 2026

Design and Characterization Methodology for Efficient Wide Range Tunable MEMS Filters
15:25

Design and Characterization Methodology for Efficient Wide Range Tunable MEMS Filters

Published on: February 4, 2018

6.7K
Characterization of Anisotropic Leaky Mode Modulators for Holovideo
09:36

Characterization of Anisotropic Leaky Mode Modulators for Holovideo

Published on: March 19, 2016

8.4K
Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

9.8K

Area of Science:

  • Computational Chemistry
  • Molecular Spectroscopy
  • Quantum Chemistry

Background:

  • The choice of coordinate system significantly impacts the convergence of vibrational structure computations.
  • Existing methods for generating optimal vibrational coordinates are limited.

Purpose of the Study:

  • To present two novel methods for efficiently generating improved vibrational coordinates.
  • To demonstrate the effectiveness of these methods in polyatomic molecules.

Main Methods:

  • Minimizing metrics that quantify off-diagonal couplings via unitary rotations of the vibrational basis.
  • Two metrics are proposed: minimizing total squared off-diagonal coupling and minimizing total squared change in off-diagonal coupling.
  • Application to model anharmonic systems and polyatomic molecules, including fitting potentials for all-trans polyenes.

Main Results:

  • The proposed methods lead to localization of anharmonic modes, such as X-H stretches.
  • Substantial reduction in off-diagonal anharmonic couplings observed in optimized coordinate systems.
  • Significantly improved convergence in vibrational configuration interaction (VCI) computations for ethylene, requiring fewer coupling modes compared to normal modes.

Conclusions:

  • The developed methods offer a unique and generally applicable approach to vibrational coordinate optimization.
  • Minimizing total off-diagonal coupling is particularly effective for cost-efficient vibrational structure computations.
  • These optimized coordinates enhance the accuracy and efficiency of molecular vibrational analysis.