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Related Concept Videos

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

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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.
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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.
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Raman Spectroscopy Instrumentation: Overview01:26

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A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
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IR Frequency Region: X–H Stretching01:24

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In IR spectroscopy, signals produced by the X−H bonds (such as C−H, O−H, or N−H) can be observed in the frequency range of  2700–4000 cm–1. The C−H stretching vibration forms sharp bands in the region 2850–3000 cm–1. The presence of the O−H stretching vibration leads to the forming of an absorption band in the frequency range 3650–3200 cm−1. At the same time, N−H stretching can be confirmed by absorption bands in...
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Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
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IR Spectroscopy: Molecular Vibration Overview01:24

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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
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Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and

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  • 1IPREM, Université de Pau et des Pays de l'Adour, IPREM-CAPT UMR CNRS 5254, Hélioparc Pau Pyrénées, 2 avenue du Président Angot, 64053 Pau Cedex 09, Pau, France.

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This study extends computational methods to accurately predict anharmonic infrared and Raman spectra for solids. The new approach enhances the characterization of vibrational spectroscopy, aiding in the assignment of complex spectral features.

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Area of Science:

  • Computational Chemistry
  • Solid-State Physics
  • Spectroscopy

Background:

  • Accurate prediction of vibrational spectra in solids is crucial for material characterization.
  • Previous work focused on anharmonic vibrational states using Density Functional Theory (DFT).
  • Limitations existed in fully characterizing anharmonic infrared (IR) and Raman activities.

Purpose of the Study:

  • To extend the CRYSTAL program for calculating anharmonic IR intensities and Raman activities in periodic systems.
  • To enable more complete characterization of vibrational spectroscopic features of solids.
  • To assign spectral features arising from anharmonic effects, including overtones and combination bands.

Main Methods:

  • Evaluation of dipole moment and polarizability operator integrals over anharmonic wave functions.
  • Utilized vibrational self-consistent field (VSCF) or vibrational configuration interaction (VCI) calculations.
  • Applied the extended CRYSTAL program to molecular (H2O, H2CO) and solid-state systems (boron hydrides).

Main Results:

  • Reliable prediction of positions and intensities for intense spectral features.
  • Accurate identification of IR and Raman activity for overtones and combination bands, including those involved in Fermi resonances.
  • Successful prediction of all experimentally observed IR and Raman active overtones and combination bands in solid-state cases.

Conclusions:

  • The extended CRYSTAL program provides a powerful tool for analyzing anharmonic vibrational spectra of solids.
  • The method accurately assigns complex spectral features, including those arising from anharmonic effects and Fermi resonances.
  • The choice of quantum-chemical model significantly impacts spectral predictions, requiring careful consideration for subtle features.