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Related Concept Videos

π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
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...
Coulomb's Law and The Principle of Superposition01:15

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Coulomb's Law describes the force experienced by two point charges under each other's presence. But what if there are more than two charges? For example, if there is a third charge, does it experience a force that is a simple combination of the individual forces due to the first two charges? Can it be described mathematically?
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sp3d and sp3d 2 Hybridization
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

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In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as annulenes. In...
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The Energies of Atomic Orbitals

In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.

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Related Experiment Video

Updated: May 13, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Systematic study of the basis set superposition error in core-electron correlation effects.

Tobias Schwabe1

  • 1Center for Bioinformatics and Institute of Physical Chemistry, University of Hamburg, Bundesstraße 43, D-20146 Hamburg, Germany. schwabe@zbh.uni-hamburg.de

The Journal of Physical Chemistry. A
|March 12, 2013
PubMed
Summary

Basis set superposition error (BSSE) can cause large discrepancies in computational chemistry studies of core-electron correlation. This research demonstrates that inadequate basis sets lead to artifacts, impacting binding energy calculations for silicon-containing compounds.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Core-electron correlation effects are crucial for accurately describing molecular systems like Si2H6BH3.
  • Previous studies noted significant energy differences between frozen-core and all-electron treatments.
  • The origin of these discrepancies was not fully understood, prompting further investigation.

Purpose of the Study:

  • To investigate the cause of large energy differences observed in core-electron correlation calculations.
  • To demonstrate that these differences are artifacts of insufficient basis sets.
  • To quantify the impact of intramolecular basis set superposition error (BSSE) on binding energies.

Main Methods:

  • Systematic investigation of basis set superposition error (BSSE) in related molecular systems.
  • Analysis of energy differences arising from intramolecular BSSE.
  • Evaluation of the impact on binding energies using computational chemistry methods.

Main Results:

  • Observed large energy differences between frozen-core and all-electron treatments are artifacts.
  • Intramolecular basis set superposition error (BSSE) is identified as the primary cause.
  • BSSE significantly affects binding energies, averaging 2 kcal mol(-1) and reaching up to 5.8 kcal mol(-1) in the tested systems.

Conclusions:

  • Inadequate basis sets commonly lead to significant BSSE in core-electron correlation calculations.
  • The findings highlight the critical importance of appropriate basis set selection for accurate computational chemistry.
  • Proper accounting for BSSE is essential for reliable binding energy predictions in related chemical systems.