Jove
Visualize
Contact Us

Related Concept Videos

UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

1.4K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.4K
Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

823
Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
823
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

1.9K
Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
1.9K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.2K
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...
1.2K
UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

6.9K
Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent...
6.9K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.0K
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...
1.0K

You might also read

Related Articles

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

Sort by
Same author

On the single-Hessian Gaussian wavepacket dynamics.

The Journal of chemical physics·2026
Same author

Refined approach to cellularization: Going from Heller's thawed Gaussian approximation to Herman-Kluk's initial value representation.

The Journal of chemical physics·2025
Same author

Simulating Molecular Single Vibronic Level Fluorescence Spectra with Ab Initio Hagedorn Wavepacket Dynamics.

Journal of chemical theory and computation·2025
Same author

Ehrenfest dynamics accelerated with SPEED.

The Journal of chemical physics·2025
Same author

Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?

Proceedings of the National Academy of Sciences of the United States of America·2025
Same author

Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics.

The Journal of chemical physics·2024
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 Experiment Video

Updated: Jun 12, 2025

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
10:40

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy

Published on: June 28, 2016

7.5K

Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics.

Zhan Tong Zhang1, Jiří J L Vaníček1

  • 1Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

The Journal of Chemical Physics
|September 20, 2024
PubMed
Summary

This study introduces a time-dependent Hagedorn wavepacket dynamics method for calculating single vibronic level (SVL) fluorescence spectra efficiently. The approach simplifies complex calculations in large systems, enabling accurate spectral analysis from arbitrary vibronic levels.

More Related Videos

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

2.4K
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

5.6K

Related Experiment Videos

Last Updated: Jun 12, 2025

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
10:40

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy

Published on: June 28, 2016

7.5K
ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

2.4K
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

5.6K

Area of Science:

  • Quantum Chemistry
  • Spectroscopy
  • Computational Physics

Background:

  • Calculating single vibronic level (SVL) fluorescence spectra is crucial for understanding molecular excited states.
  • Traditional Franck-Condon factor evaluations become computationally prohibitive for large molecular systems.
  • A more efficient computational approach is needed for analyzing SVL fluorescence spectra.

Purpose of the Study:

  • To develop and validate a time-dependent Hagedorn wavepacket dynamics method for computing SVL fluorescence spectra.
  • To provide an efficient alternative to Franck-Condon factor calculations for large systems.
  • To investigate the influence of molecular geometry changes on SVL fluorescence spectra.

Main Methods:

  • Utilized Hagedorn functions, products of Gaussian wavepackets and polynomials, to represent SVL initial states.
  • Developed an efficient recursive algorithm for computing overlaps between Hagedorn wavepackets.
  • Employed time-dependent Schrödinger equation and equations of motion for wavepacket propagation.
  • Validated the method against quantum split-operator calculations in harmonic models.

Main Results:

  • The Hagedorn wavepacket dynamics method accurately computes SVL fluorescence spectra.
  • The approach is efficient and practical for large, high-dimensional systems.
  • Demonstrated the method's ability to analyze spectral effects of displacement, distortion, and Duschinsky rotation.
  • Successfully applied the method to a 100-degree-of-freedom harmonic model.

Conclusions:

  • The proposed time-dependent Hagedorn wavepacket dynamics offers an efficient and accurate method for SVL fluorescence spectroscopy.
  • This approach overcomes the limitations of traditional methods for large molecular systems.
  • The Hagedorn method provides valuable insights into vibronic spectral properties influenced by molecular dynamics.