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Metallic Solids

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....

Atomic Radii and Effective Nuclear Charge

Atomic Radii and Effective Nuclear Charge

The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.

Periodic Classification of the Elements

Periodic Classification of the Elements

The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...

Electron Configurations

Electron Configurations

Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...

Properties of Transition Metals

Properties of Transition Metals

Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.

Electron Configuration of Multielectron Atoms

Electron Configuration of Multielectron Atoms

The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...

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Low-energy Cathodoluminescence for OxyNitride Phosphors

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Atomic isotropic hyperfine properties for second row elements (Al-Cl).

David Feller¹, John F Stanton², Ernest R Davidson³

¹Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA and University of Alabama, Tuscaloosa, Alabama 35487-0336, USA.

The Journal of Chemical Physics

|October 1, 2022

Summary

This summary is machine-generated.

Researchers calculated isotropic hyperfine properties for second-row elements (Al-Cl) using advanced computational methods. The study reveals a linear relationship between spin density and atomic number, with significant K shell contributions.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Atomic Physics

Background:

Isotropic hyperfine properties are crucial for understanding atomic structure and interactions.
Accurate calculations are needed for elements across the periodic table.

Purpose of the Study:

To systematically compute isotropic hyperfine properties for second-row elements (Al-Cl).
To investigate the contributions of different electron shells to spin density.
To establish the relationship between spin density and atomic number.

Main Methods:

Employed a composite computational approach with extensive basis sets (up to aug-cc-pCV7Z).
Utilized configuration interaction and coupled cluster methods for high accuracy.
Calculated nonrelativistic ground state values for Al, Si, P, S, and Cl.

Main Results:

Obtained precise isotropic hyperfine values for Al, Si, P, S, and Cl.
Identified a substantial K shell contribution to nuclear spin density.
Observed that L and M shell contributions largely cancel the K shell effect.
Found an approximately linear correlation between spin density and atomic number.

Conclusions:

The study provides benchmark isotropic hyperfine properties for key second-row elements.
Electron shell contributions to spin density are significant and complex.
The linear relationship offers a simplified model for predicting spin density trends.