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

Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

63.4K
The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
63.4K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

3.5K
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...
3.5K
Atomic Spectroscopy: Effects of Temperature01:27

Atomic Spectroscopy: Effects of Temperature

1.1K
Atomization, converting samples into gas-phase atoms and ions, is essential for atomic spectroscopy. The flame temperature required for atomization affects the efficiency of the atomic spectroscopic methods by increasing the atomization efficiency and the relative population of the excited and ground states.
At thermal equilibrium, the relative populations of excited and ground state atoms can be estimated using the Maxwell–Boltzmann distribution. For example, an increase in temperature...
1.1K
Nuclear Binding Energy02:13

Nuclear Binding Energy

15.1K
The difference between the calculated and experimentally measured masses is known as the mass defect of the atom. In the case of helium-4, the mass defect indicates a “loss” in mass of 4.0331 amu – 4.0026 amu = 0.0305 amu. The loss in mass accompanying the formation of an atom from protons, neutrons, and electrons is due to the conversion of that mass into energy that is evolved as the atom forms. The nuclear binding energy is the energy produced when the atoms’ nucleons are bound...
15.1K
Atomic Nuclei: Nuclear Magnetic Moment00:59

Atomic Nuclei: Nuclear Magnetic Moment

3.5K
All atomic nuclei are positively charged. When they have a nonzero spin, they behave like rotating charges. As a consequence of their charge and spin, these nuclei generate a magnetic field (B). This, in turn, gives rise to a magnetic moment (μ), which is randomly oriented in the absence of an external magnetic field. When an external magnetic field (B0) is applied, the magnetic moment vectors can align with the field or against it in 2 + 1 orientations. A hydrogen nucleus, which is just a...
3.5K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.7K
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...
1.7K

You might also read

Related Articles

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

Sort by
Same author

A CPD-enabled low-scaling environment solver in a coupled cluster based static quantum embedding theory.

The Journal of chemical physics·2026
Same author

Parity violation effects in helical osmocene: Theoretical analysis and experimental prospects.

The Journal of chemical physics·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

The Nuclear Electric Quadrupole Moment of <sup>87</sup>Sr from Highly Accurate Molecular Relativistic Calculations.

The journal of physical chemistry. A·2026
Same author

Does chemistry need more physics?

Pure and applied chemistry. Chimie pure et appliquee·2025
Same author

Generating Coupled Cluster Code for Modern Distributed-Memory Tensor Software.

Journal of chemical theory and computation·2025

Related Experiment Video

Updated: Mar 20, 2026

Characterization of Nanocrystal Size Distribution using Raman Spectroscopy with a Multi-particle Phonon Confinement Model
06:54

Characterization of Nanocrystal Size Distribution using Raman Spectroscopy with a Multi-particle Phonon Confinement Model

Published on: August 22, 2015

14.7K

Nuclear size effects in vibrational spectra.

Adel Almoukhalalati1, Avijit Shee1, Trond Saue1

  • 1Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS-Université Toulouse III-Paul Sabatier 118 route de Narbonne, F-31062 Toulouse, France. trond.saue@irsamc.ups-tlse.fr.

Physical Chemistry Chemical Physics : PCCP
|May 25, 2016
PubMed
Summary

This study advances the understanding of nuclear volume in molecular spectra by deriving new expressions for field shift parameters. Our findings refine calculations and challenge previous assumptions in molecular spectroscopy.

More Related Videos

A Cell-Free Assay Using Xenopus laevis Embryo Extracts to Study Mechanisms of Nuclear Size Regulation
14:27

A Cell-Free Assay Using Xenopus laevis Embryo Extracts to Study Mechanisms of Nuclear Size Regulation

Published on: August 8, 2016

8.9K
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

6.1K

Related Experiment Videos

Last Updated: Mar 20, 2026

Characterization of Nanocrystal Size Distribution using Raman Spectroscopy with a Multi-particle Phonon Confinement Model
06:54

Characterization of Nanocrystal Size Distribution using Raman Spectroscopy with a Multi-particle Phonon Confinement Model

Published on: August 22, 2015

14.7K
A Cell-Free Assay Using Xenopus laevis Embryo Extracts to Study Mechanisms of Nuclear Size Regulation
14:27

A Cell-Free Assay Using Xenopus laevis Embryo Extracts to Study Mechanisms of Nuclear Size Regulation

Published on: August 8, 2016

8.9K
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

6.1K

Area of Science:

  • Theoretical Chemistry
  • Molecular Spectroscopy
  • Quantum Chemistry

Background:

  • Previous work focused on rotational spectra, necessitating an extension to rovibrational spectra.
  • Accurate calculation of electron-nucleus electrostatic interaction is crucial for molecular properties.
  • Approximating effective electron density with contact density can introduce significant errors.

Purpose of the Study:

  • To theoretically investigate nuclear volume effects in the rovibrational spectra of diatomic molecules.
  • To derive new expressions for electronic, rotational, and vibrational field shift parameters.
  • To assess the accuracy of using effective electron density versus contact density in calculations.

Main Methods:

  • Developed a new derivation for electron-nucleus electrostatic interaction energy.
  • Derived field shift parameters using effective electron density and its derivatives.
  • Employed 4-component relativistic coupled-cluster singles-and-doubles (CCSD) calculations.

Main Results:

  • New expressions for field shift parameters are independent of nuclear charge distribution models.
  • Calculated field shift parameters confirm experimental findings and refute later theoretical scaling factors.
  • For lead sulfide, effective density shows a minimum inside the equilibrium bond distance.

Conclusions:

  • The study provides a more accurate theoretical framework for nuclear volume effects in molecular spectra.
  • Effective electron density is a more reliable parameter than contact density, without increased computational cost.
  • Results have implications for understanding isotope fractionation theories, such as Bigeleisen-Goeppert-Mayer theory.