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

Variables Affecting Phosphorescence and Fluorescence01:26

Variables Affecting Phosphorescence and Fluorescence

506
Fluorescence and phosphorescence are essential phenomena in fields like analytical chemistry, biological imaging, and materials science, where they detect molecular properties and visualize cellular structures. Understanding the variables that influence these luminescent behaviors is crucial for maximizing accuracy and efficiency in their applications. These variables can broadly be grouped into chemical structure, solvent properties, and external conditions, each playing a distinct role in...
506

You might also read

Related Articles

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

Sort by
Same author

Perspective on a challenge: Predicting the photochemistry of cyclobutanone.

The Journal of chemical physics·2026
Same author

Threshold Photoelectron Spectroscopy, Dissociative Photoionization, and Pyrolysis of Aziridine.

The journal of physical chemistry. A·2026
Same author

Time-resolved X-ray spectroscopy of phenanthridine: elucidating the photodynamics of a nitrogen-containing polycyclic aromatic hydrocarbon.

Chemical science·2025
Same author

Cerium Dimer Anion and the Contribution of 4f Electrons to Lanthanide Metal-Metal Bonds.

Journal of the American Chemical Society·2025
Same author

Line shapes in pump-probe spectroscopy of polaritons.

The Journal of chemical physics·2025
Same author

The Electronic Structure of the Superatom Au<sub>3</sub><sup></sup>.

Journal of the American Chemical Society·2025

Related Experiment Video

Updated: Jul 8, 2025

Structural Information from Single-molecule FRET Experiments Using the Fast Nano-positioning System
12:30

Structural Information from Single-molecule FRET Experiments Using the Fast Nano-positioning System

Published on: February 9, 2017

12.2K

Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation.

Michael Wenzel1, Roland Mitric1

  • 1Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Emil-Fischer Str. 42, 97074 Würzburg, Germany.

The Journal of Chemical Physics
|December 18, 2023
PubMed
Summary

This study compares spontaneous emission and internal conversion rates using harmonic approximations versus the extended thawed Gaussian approximation (ETGA) for molecular systems. Results indicate theoretical predictions need improvement for reliable photoluminescence property assessment.

More Related Videos

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination
11:24

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination

Published on: May 13, 2017

10.8K
Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
11:22

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions

Published on: January 30, 2018

10.1K

Related Experiment Videos

Last Updated: Jul 8, 2025

Structural Information from Single-molecule FRET Experiments Using the Fast Nano-positioning System
12:30

Structural Information from Single-molecule FRET Experiments Using the Fast Nano-positioning System

Published on: February 9, 2017

12.2K
High Precision FRET at Single-molecule Level for Biomolecule Structure Determination
11:24

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination

Published on: May 13, 2017

10.8K
Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
11:22

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions

Published on: January 30, 2018

10.1K

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Photochemistry

Background:

  • Accurate prediction of spontaneous emission and internal conversion rates is crucial for understanding molecular photoluminescence.
  • The extended thawed Gaussian approximation (ETGA) offers a potential method for calculating these rates.
  • Assessing the viability of computational models as black-box tools is essential for practical applications.

Purpose of the Study:

  • To calculate spontaneous emission and internal conversion rates for real molecular systems using harmonic approximations and the ETGA.
  • To compare the performance of ETGA against harmonic approximations for these calculations.
  • To evaluate the reliability of these theoretical methods for predicting photoluminescence properties.

Main Methods:

  • Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) with various functionals (B3LYP, PBE0, ωB97XD, CAM-B3LYP).
  • Harmonic approximations and the semi-classical extended thawed Gaussian approximation (ETGA).
  • Consistent computational protocol applied to formaldehyde, fluorobenzene, azulene, and a dicyano-squaraine dye.

Main Results:

  • ETGA performance was comparable to the vertical harmonic model.
  • Inclusion of anharmonicities moderately impacted internal conversion rates.
  • Emission rates were stable across computational parameters, but internal conversion rates were sensitive to spectral line shape functions, especially Lorentzian width.

Conclusions:

  • Current theoretical predictions require further refinement for reliable photoluminescence property assessment.
  • ETGA shows promise but needs improvement for accurate rate calculations.
  • Internal conversion rate calculations are particularly sensitive to the choice of spectral line shape functions and broadening parameters.