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Electron Carriers01:24

Electron Carriers

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Electron carriers can be thought of as electron shuttles. These compounds can easily accept electrons (i.e., be reduced) or lose them (i.e., be oxidized). They play an essential role in energy production because cellular respiration is contingent on the flow of electrons.
Over the many stages of cellular respiration, glucose breaks down into carbon dioxide and water. Electron carriers pick up electrons lost by glucose in these reactions, temporarily storing and releasing them into the electron...
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The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
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Electron Behavior00:54

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Overview
Electrons are negatively charged subatomic particles that are attracted to an orbit around the positively-charged nucleus of an atom. They reside in locations that are associated with energy levels called shells and are further organized into sub-shells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the...
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Electron Behavior01:09

Electron Behavior

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Electrons are negatively charged subatomic particles attracted to and orbit around the positively-charged nucleus of an atom. They reside in spaces associated with energy levels called shells and are further organized into subshells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the nucleus have less energy,...
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Electron Transport Chains01:28

Electron Transport Chains

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The final stage of cellular respiration is oxidative phosphorylation that consists of two steps: the electron transport chain and chemiosmosis. The electron transport chain is a set of proteins found in the inner mitochondrial membrane in eukaryotic cells. Its primary function is to establish a proton gradient that can be used during chemiosmosis to produce ATP and generate electron carriers, such as NAD+ and FAD, that are used in glycolysis and the citric acid cycle.
The ETC is comprised of...
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Electron Orbital Model01:18

Electron Orbital Model

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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
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Related Experiment Video

Updated: Jan 24, 2026

Sample Preparation using a Lipid Monolayer Method for Electron Crystallographic Studies
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Benchmarks for Electronically Excited States with CASSCF Methods.

Benjamin Helmich-Paris1

  • 1Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1 , D-45470 Mülheim an der Ruhr , Germany.

Journal of Chemical Theory and Computation
|May 29, 2019
PubMed
Summary
This summary is machine-generated.

The MC-RPA method offers the most accurate results for excited-state calculations using complete active space self-consistent field (CASSCF) methods. While other CASSCF methods show varying performance, MC-RPA demonstrates superior accuracy for both excitation energies and oscillator strengths.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of electronically excited states is crucial in computational chemistry.
  • Complete Active Space Self-Consistent Field (CASSCF) methods are widely used but their accuracy varies.
  • Assessing different CASSCF variants is essential for improving theoretical models.

Purpose of the Study:

  • To evaluate the accuracy of three CASSCF methods: MC-RPA, MC-TDA, and SA-CASSCF.
  • To compare their performance for excitation energies and oscillator strengths using a benchmark dataset.
  • To identify the most reliable CASSCF method for excited-state calculations.

Main Methods:

  • Linear Response (LR) CASSCF methods: MC-RPA and MC-TDA.
  • State-Averaged (SA) CASSCF method.
  • Application to a benchmark set of 122 singlet excitation energies and 69 oscillator strengths.

Main Results:

  • MC-RPA showed the best overall performance with a Mean Absolute Error (MAE) of 0.74 eV for excitation energies and 51% for oscillator strengths.
  • MC-TDA and SA-CASSCF had similar accuracy for excitation energies (MAE ~1 eV) but SA-CASSCF performed poorly for oscillator strengths (MAE 100%).
  • SA-CASSCF excelled for n → π* excitation energies (MAE 0.65 eV) due to error compensation, but was least accurate for oscillator strengths.

Conclusions:

  • MC-RPA is the most accurate CASSCF method for the studied benchmark set.
  • CASSCF methods generally lack dynamic electron correlation, limiting their accuracy for excited states.
  • Further development of response theory-based multireference methods is encouraged for higher accuracy and feasibility.