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Related Concept Videos

Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and the...
Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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 the...
Determination of Molar Masses of Polymers II01:27

Determination of Molar Masses of Polymers II

Polymer samples typically consist of macromolecular chains with a distribution of lengths, resulting in a range of molar masses rather than a single discrete value. Conventional descriptors such as the number-average molar mass and weight-average molar mass quantify this distribution but do not fully capture polymer behavior in solution..The viscosity-average molar mass provides a more realistic description of polymer behavior in solution because it accounts for the enhanced contribution of...

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Updated: May 11, 2026

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems
09:57

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems

Published on: February 10, 2020

Raman second hyperpolarizability determination using computational Raman activities and a comparison with

Wei Zhao1, Anqi He, Yizhuang Xu

  • 1Department of Chemistry, University of Arkansas at Little Rock, 2801 South University Avenue, Little Rock, Arkansas 72204, USA. wxzhao@ualr.edu

The Journal of Physical Chemistry. A
|May 21, 2013
PubMed
Summary
This summary is machine-generated.

This study explores using computational Raman activity to predict the Raman hyperpolarizability (γ) for vibrational spectroscopy. Results show computational predictions align well with experimental data, offering a simpler method for determining γ.

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Area of Science:

  • Spectroscopy
  • Computational Chemistry
  • Nonlinear Optics

Background:

  • Doubly vibrationally enhanced (DOVE) four-wave mixing spectroscopy is an optical technique analogous to 2D NMR.
  • Estimating DOVE second hyperpolarizability (γ) requires known dipolar moments and Raman transition γ values.
  • Raman γ can be experimentally determined via interferometric methods or conventional Raman spectroscopy with internal standards.

Purpose of the Study:

  • To investigate the use of density functional theory (DFT)-computed Raman activity for determining the Raman γ of specific vibrational modes.
  • To assess the accuracy of this computational approach by comparing predicted γ values with experimental data.
  • To establish a facile method for predicting the Raman γ of various systems.

Main Methods:

  • Utilized density functional theory (DFT) calculations to compute Raman activity.
  • Employed four-wave mixing interferometric methods and conventional Raman spectroscopy with internal standards (benzene, hydrogen peroxide) for experimental γ measurements.
  • Analyzed samples including deuterated benzene, acetonitrile, tetrahydrofuran, and sodium benzoate aqueous solution.

Main Results:

  • Computed Raman γ values from DFT-based Raman activities demonstrated good agreement with experimentally determined values.
  • The 992 cm(-1) Raman band of benzene and the 880 cm(-1) Raman band of hydrogen peroxide served as effective internal standards.
  • The study successfully validated the predictive capability of computational Raman activity for determining Raman γ.

Conclusions:

  • Computational Raman activity derived from DFT calculations provides a reliable and facile method for predicting the Raman γ of vibrational modes.
  • This approach simplifies the determination of a key parameter in nonlinear optical spectroscopy.
  • The findings open avenues for predicting spectroscopic properties of new materials and systems.