Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Video

Updated: Dec 16, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

A generalized few-state model for the first hyperpolarizability.

Md Mehboob Alam¹, Maarten T P Beerepoot², Kenneth Ruud²

¹Department of Chemistry, Indian Institute of Technology Bhilai. GEC Campus, Sejbahar, Raipur, Chhattisgarh 492015, India.

The Journal of Chemical Physics

|July 3, 2020

Summary

This summary is machine-generated.

Related Concept Videos

Bond Polarity, Dipole Moment, and Percent Ionic Character

Bond Polarity, Dipole Moment, and Percent Ionic Character

Potential Due to a Polarized Object

Potential Due to a Polarized Object

A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...

Susceptibility, Permittivity and Dielectric Constant

Susceptibility, Permittivity and Dielectric Constant

When placed in an external electric field, a dielectric material gets polarized. The charge density in the dielectric material is given by the sum of the bound and free charge densities, while the total charge density can also be written in terms of the total electric field. The bound charge density can be measured in terms of polarization, leading to the relationship between electric displacement and polarization.

Molecular Shape and Polarity

Molecular Shape and Polarity

Dipole Moment of a Molecule

Dielectric Polarization in a Capacitor

Dielectric Polarization in a Capacitor

The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...

Electrolytes: van't Hoff Factor

Electrolytes: van't Hoff Factor

Colligative Properties of Electrolytes
The colligative properties of a solution depend only on the number, not on the identity, of solute species dissolved. The concentration terms in the equations for various colligative properties (freezing point depression, boiling point elevation, osmotic pressure) pertain to all solute species present in the solution. Nonelectrolytes dissolve physically without dissociation or any other accompanying process. Each molecule that dissolves yields one...

You might also read

Related Articles

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

Sort by

Same author

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.

The Journal of chemical physics·2020

Same author

ReSpect: Relativistic spectroscopy DFT program package.

The Journal of chemical physics·2020

Same author

Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations.

The Journal of chemical physics·2019

Same author

Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies.

The Journal of chemical physics·2018

Same author

Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states.

The Journal of chemical physics·2017

Same author

Channel interference in multiphoton absorption.

The Journal of chemical physics·2017

Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026

Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026

Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026

Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026

Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026

Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026

See all related articles

This study introduces a generalized model for molecular first hyperpolarizability (β), incorporating dipole alignment effects. The findings offer new insights into structure-property relationships for designing molecules with tailored optical properties.

Area of Science:

Molecular Spectroscopy
Non-linear Optics
Computational Chemistry

Background:

Molecular properties are dictated by chemical structure, enabling targeted molecular design.
Few-state models are crucial for interpreting non-linear optical (NLO) properties.
Dipole alignment, the relative orientation of transition dipole moments, is vital for NLO models but unstudied for first hyperpolarizability (β).

Purpose of the Study:

To develop a generalized few-state model for static and dynamic first hyperpolarizability (β) that accounts for dipole alignment.
To provide a theoretical framework applicable to two-state, three-state, or n-state models.
To establish criteria for minimizing and maximizing dipole alignment.

Main Methods:

Formulation of a generalized few-state model for first hyperpolarizability (β).

More Related Videos

Dynamic Clamp Methods to Investigate Impaired Neuronal Excitability Associated with Autism

Dynamic Clamp Methods to Investigate Impaired Neuronal Excitability Associated with Autism

Published on: October 17, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Related Experiment Videos

Last Updated: Dec 16, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Dynamic Clamp Methods to Investigate Impaired Neuronal Excitability Associated with Autism

Dynamic Clamp Methods to Investigate Impaired Neuronal Excitability Associated with Autism

Published on: October 17, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Inclusion of the effect of transition dipole moment vector orientation (dipole alignment).

Application of the model to calculate static first hyperpolarizability for nitroaniline isomers.

Main Results:

A generalized theoretical framework for calculating first hyperpolarizability (β) with dipole alignment is presented.
Minimization and maximization criteria for dipole alignment are derived.
The study demonstrates the significant impact of dipole alignment on β using nitroaniline as a case study.

Conclusions:

The developed model provides a novel approach to understanding structure-property relationships for molecular first hyperpolarizability (β).
The findings enable precise tuning of β magnitudes by controlling dipole alignment.
This research facilitates the rational design of molecules with desired non-linear optical properties.