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Bonding in Metals02:32

Bonding in Metals

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Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”. 
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Coordination Compounds and Nomenclature02:54

Coordination Compounds and Nomenclature

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In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...
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Molecules and Compounds02:38

Molecules and Compounds

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Atoms and Molecules
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Ionic Compounds: Formulas and Nomenclature03:34

Ionic Compounds: Formulas and Nomenclature

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An element composed of atoms that readily lose electrons (a metal) can react with an element composed of atoms that readily gain electrons (a nonmetal) to produce ions through complete electron transfer. The compound formed by this transfer is stabilized by the electrostatic attractions (ionic bonds) between the oppositely charged ions.
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Alkali Metals03:06

Alkali Metals

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Group 1 elements are soft and shiny metallic solids. They are malleable, ductile, and good conductors of heat and electricity. The melting points of the alkali metals are unusually low for metals and decrease going down the group, while the density increases going down the group with the exception of potassium (Table 1).
Table 1: Properties of the alkali metals
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Solubility of Ionic Compounds02:55

Solubility of Ionic Compounds

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Solubility is the measure of the maximum amount of solute that can be dissolved in a given quantity of solvent at a given temperature and pressure. Solubility is usually measured in molarity (M) or moles per liter (mol/L). A compound is termed soluble if it dissolves in water.
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Automated Charting of the Visual Space of Housefly Compound Eyes
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Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method.

Riddhish Pandharkar1, Matthew R Hermes1, Christopher J Cramer1

  • 1Department of Chemistry, Chemical Theory Center, and The Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455 , United States.

The Journal of Physical Chemistry Letters
|August 21, 2019
PubMed
Summary
This summary is machine-generated.

Localized active space self-consistent field (LASSCF) accurately predicts spin-state energetics in iron complexes. This method offers multiconfigurational self-consistent field (CASSCF) accuracy at lower computational cost for strongly correlated systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate spin-state ordering in transition-metal complexes requires multiconfigurational treatments.
  • Standard methods struggle with large, strongly correlated systems due to poor computational scaling.
  • Density matrix embedding theory (DMET) is a fragmentation approach, but its single-determinantal bath has limitations for strong correlation.

Purpose of the Study:

  • To address the limitations of DMET for strongly correlated systems.
  • To introduce and apply the localized active space self-consistent field (LASSCF) method.
  • To evaluate LASSCF for predicting spin-state energetics in iron complexes.

Main Methods:

  • Application of the localized active space self-consistent field (LASSCF) method.
  • Investigating spin-state energetics in mono- and di-iron systems.
  • Examining the performance of LASSCF with varying basis sets and active space sizes.

Main Results:

  • LASSCF achieves accuracy comparable to complete active space self-consistent field (CASSCF).
  • The computational cost of LASSCF is substantially lower than traditional methods.
  • The study quantifies the performance of LASSCF across different computational parameters.

Conclusions:

  • LASSCF provides a computationally efficient and accurate alternative for spin-state calculations.
  • This method is particularly promising for large, strongly correlated transition-metal systems.
  • The findings validate LASSCF as a viable tool in computational chemistry.