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Related Concept Videos

Atomic Emission Spectroscopy: Lab01:29

Atomic Emission Spectroscopy: Lab

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AES is a powerful analytical technique, especially effective when used with plasma sources, producing abundant spectra in characteristic emission lines. The Inductively Coupled Plasma (ICP), in particular, yields superior quantitative analytical data due to its high stability, low noise, low background, and minimal interferences under optimal experimental conditions. However, newer air-operated microwave sources are emerging as promising alternatives that could be more cost-effective than...
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Atomic Emission Spectroscopy: Overview01:20

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Atomic emission spectroscopy (AES) is an analytical technique used to determine the elemental composition of a sample by analyzing the light emitted from excited atoms. In AES, atoms in a sample are excited to higher energy levels by thermal energy from high-temperature sources, such as plasma, arcs, or sparks. When these excited atoms return to lower energy states, they emit light at specific wavelengths characteristic of each element. The resulting atomic emission spectrum, which consists of...
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Scanning Electron Microscopy01:07

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A scanning electron microscope (SEM) is used to study the surface features of a sample by using an electron beam that scans the sample surface in a two-dimensional manner. Typically, areas between ~1 centimeter to 5 micrometers in width can be imaged. SEM can be used to image bacteria, viruses, tissues as well as larger samples like insects. Conventional SEM gives a magnification ranging from 20X to 30,000X and spatial resolution of 50 to 100 nanometers.
Fundamental Principles
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Molecular Spectroscopy: Absorption and Emission01:14

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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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Electrospray Ionization (ESI) Mass Spectrometry01:12

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Higher molecular weight biomolecules are nonvolatile compounds that may decompose before ionizing or vaporizing during mass analysis with conventional electron impact ionization methods. Accordingly, electrospray ionization (ESI) is the favored method for vaporizing and ionizing biomolecules as it circumvents rapid fragmentation and enables the recording of mass signals for the entire biomolecule.
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Atomic Emission Spectroscopy: Instrumentation01:22

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The instrumentation of atomic emission spectrometry (AES) involves various components, including atomization devices that convert samples into gas-phase atoms and ions. There are two main types of atomization devices: continuous and discrete atomizers.  Continuous atomizers, like plasmas and flames, introduce samples in a constant stream, while discrete atomizers inject individual samples using syringes or autosamplers. The most common discrete atomizer is the electrothermal atomizer.
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Analysis of SEC-SAXS data via EFA deconvolution and Scatter
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Elastic X-ray scattering from state-selected molecules.

Thomas Northey1, Andrés Moreno Carrascosa1, Steffen Schäfer2

  • 1EaStCHEM, School of Chemistry, University of Edinburgh, David Brewster Road, EH9 3FJ Edinburgh, United Kingdom.

The Journal of Chemical Physics
|October 27, 2016
PubMed
Summary
This summary is machine-generated.

Elastic X-ray scattering characterizes molecular states. Calculations for H2 molecules match experimental data, revealing the impact of vibrational and rotational states on scattering signals.

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Area of Science:

  • Quantum Chemistry
  • Molecular Physics
  • X-ray Scattering

Background:

  • Elastic X-ray scattering is a key technique for probing molecular electronic, vibrational, and rotational states.
  • Accurate theoretical models are essential for interpreting experimental scattering data.

Purpose of the Study:

  • To characterize electronic, vibrational, and rotational states of H2 molecules using elastic X-ray scattering.
  • To compare ab initio calculations with experimental measurements and assess the influence of molecular states.

Main Methods:

  • Direct calculation of elastic X-ray scattering from complete active space self-consistent field (CASSCF) ab initio wavefunctions.
  • Utilizing wavefunctions for the ground-state X 1Σg+ and first-excited EF 1Σg+ electronic states of H2.
  • Comparison with recent experimental data and analysis of basis set scaling.

Main Results:

  • Calculated elastic X-ray scattering for H2 molecules shows good agreement with experimental measurements.
  • The influence of vibrational and rotational states on the scattering signal was successfully examined.
  • Energy convergence in ab initio calculations was identified as a reliable indicator of scattering calculation quality.

Conclusions:

  • Ab initio calculations provide accurate characterization of molecular states via elastic X-ray scattering.
  • Understanding the contribution of vibrational and rotational states is crucial for interpreting scattering data.
  • Basis set convergence and energy stability are key metrics for reliable scattering predictions.