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Related Concept Videos

Electronic Structure of Atoms02:28

Electronic Structure of Atoms


An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the subshell of...
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

Construction of basis sets for time-dependent studies.

N L Guevara1, B Hall, E Teixeira

  • 1Department of Chemistry and Physics, Quantum Theory Project, University of Florida, Gainesville, Florida 32611-8435, USA. nicolais_g@yahoo.com

The Journal of Chemical Physics
|August 21, 2009
PubMed
Summary

Standard atomic basis sets are insufficient for simulating electron dynamics in complex systems. This study introduces a new method to create improved atomic basis sets for accurate modeling of energy transfer and charge exchange processes.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Atomic and Molecular Physics

Background:

  • Traditional basis sets used in electronic structure calculations are inadequate for nonadiabatic time-dependent dynamics.
  • Accurate representation of electrons is crucial for understanding dynamical processes like energy deposition and charge transfer.

Purpose of the Study:

  • To develop a novel approach for constructing improved atomic basis sets.
  • To enhance the accuracy of electronic basis sets for dynamical processes in atomic and molecular collisions.

Main Methods:

  • Focus on constructing atomic basis sets suitable for many-atom systems.
  • The core strategy involves creating basis sets that accurately reproduce the low-lying excitation energies of neutral atoms.
  • Methodology is demonstrated for first-row atoms at various accuracy levels.

Main Results:

  • A new method for constructing specialized atomic basis sets is presented.
  • The proposed basis sets are better suited for simulating electron dynamics in collision processes.
  • Illustrative examples demonstrate the effectiveness of the developed method.

Conclusions:

  • The developed atomic basis sets offer improved accuracy for nonadiabatic dynamics calculations.
  • This approach facilitates more reliable simulations of energy deposition and charge transfer.
  • The method provides a pathway to more robust computational modeling in chemical dynamics.