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Related Concept Videos

Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
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Atomic Absorption Spectroscopy: Interference01:25

Atomic Absorption Spectroscopy: Interference

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Interference leads to systematic error in atomic absorption (AA) measurements by enhancing or diminishing the analytical signal or the background. These interferences can be grouped into three main categories: spectral interference, chemical interference, and physical interference.
Spectral interference occurs when signals from other elements or molecules overlap with the analyte signal, falsely elevating or masking the analyte's absorbance. This interference can be corrected using Zeeman,...
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Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

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Atomic absorption spectroscopy (AAS) is a technique used to analyze elements by measuring electromagnetic radiation (EMR) absorbed by atoms, which causes them to transition to a higher-energy orbit. The most crucial step in AAS is atomization, where the analyte is converted into gas-phase atoms, typically through a flame or furnace. Some of these atoms become thermally excited in the flame, while most remain in the ground state.
When irradiated by EMR of a particular wavelength, these...
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Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

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Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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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.
According to Hooke's law, the vibrational frequency is directly proportional to...
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Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials.

Ernesto Quintas-Sánchez1, Richard Dawes1

  • 1Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, USA;

Annual Review of Physical Chemistry
|January 27, 2021
PubMed
Summary
This summary is machine-generated.

Despite advances in computational power, predicting molecular behavior for spectroscopy and scattering remains challenging. Recent approximate methods offer new possibilities for high-quality calculations, overcoming limitations of rigorous quantum approaches.

Keywords:
electronic structure theorypotential energy surfacequantum dynamicsrovibrational spectroscopyscattering

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Area of Science:

  • Computational Chemistry
  • Quantum Dynamics
  • Spectroscopy

Background:

  • The Born-Oppenheimer potential energy surface (PES) concept, developed in the 1920s, has advanced significantly.
  • Despite computational progress, accurate first-principles prediction of spectroscopic and scattering observables is still limited.
  • Complex systems like the water dimer challenge even advanced full-dimensional variational and scattering calculations.

Purpose of the Study:

  • To review the progress and challenges in computational methods for spectroscopy and scattering dynamics.
  • To highlight advancements in electronic structure calculations, PES fitting, and quantum dynamical computations.
  • To discuss the impact of approximate methodologies on achieving high-quality predictions.

Main Methods:

  • Review of electronic structure calculations.
  • Analysis of potential energy surface (PES) fitting techniques.
  • Summary of quantum dynamical calculation methodologies.

Main Results:

  • Rigorous quantum methods exhibit poor scaling, limiting their applicability.
  • Approximate methodologies have enabled routine, high-quality predictions previously unattainable.
  • The water dimer serves as a benchmark case illustrating current computational limitations.

Conclusions:

  • Significant progress has been made in computational chemistry for PES and dynamics.
  • Approximate methods are crucial for overcoming the scaling limitations of exact quantum calculations.
  • Further development is needed to fully address complex molecular systems in spectroscopy and scattering.