Related Experiment Video
Updated: Dec 31, 2025
10:59
Analysis of SEC-SAXS data via EFA deconvolution and Scatter
Published on: January 28, 2021
9.7K
Energy decomposition analysis based on broken symmetry unrestricted density functional theory
Zhen Tang1, Zhen Jiang1, Hongjiang Chen1
1Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, The State Key Laboratory of Physical Chemistry of Solid Surfaces, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.
The Journal of Chemical Physics
|January 3, 2020
Summary
A new method, generalized Kohn-Sham energy decomposition analysis (GKS-EDA), now analyzes open shell singlet molecular interactions. This broken symmetry approach provides a practical tool for understanding complex chemical bonding in challenging systems.
Area of Science:
- Computational chemistry
- Quantum chemistry
- Theoretical chemistry
Background:
- Energy Decomposition Analysis (EDA) methods are crucial for understanding chemical bonding.
- Open shell singlet states present challenges for many existing EDA techniques due to their multireference character.
Purpose of the Study:
- To extend the generalized Kohn-Sham energy decomposition analysis (GKS-EDA) scheme to accurately analyze molecular interactions in open shell singlet states.
- To develop a practical computational tool for dissecting interaction energies in complex open shell systems.
Main Methods:
- Utilized broken symmetry (BS) unrestricted density functional theory (DFT).
- Employed a spin projection approximation for open shell singlet states.
- Developed the GKS-EDA(BS) scheme to partition interaction energy into electrostatic, exchange-repulsion, polarization, correlation, and dispersion components.
Main Results:
- Successfully extended GKS-EDA to handle open shell singlet systems.
- Demonstrated the applicability of GKS-EDA(BS) on systems like phenalenyl dimers, Fe(ii)-porphyrin complexes, and dehydrogenated DNA base pairs.
- Validated GKS-EDA(BS) as a practical tool for analyzing interactions in open shell singlet states.
Conclusions:
- The GKS-EDA(BS) scheme provides a robust method for analyzing molecular interactions in open shell singlet states.
- This new approach overcomes limitations of previous EDA methods for such systems.
- GKS-EDA(BS) is a valuable tool for computational chemists studying complex molecular interactions.
More Related Videos
Related Concept Videos
02:32The de Broglie Wavelength
32.7K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
32.7K
02:39Entropy
34.7K
Salt particles that have dissolved in water never spontaneously come back together in solution to reform solid particles. Moreover, a gas that has expanded in a vacuum remains dispersed and never spontaneously reassembles. The unidirectional nature of these phenomena is the result of a thermodynamic state function called entropy (S). Entropy is the measure of the extent to which the energy is dispersed throughout a system, or in other words, it is proportional to the degree of disorder of a...
34.7K
01:18Entropy
3.4K
The first law of thermodynamics is quantitatively formulated via an equation relating the internal energy of a system, the heat exchanged by it, and the work done on it. A quantitative formulation of the second law of thermodynamics leads to defining a state function, the entropy.
When an ideal gas expands isothermally, the disorder in the gas increases. From the molecular perspective, the gas molecules have more volume to move around in.
Consider an infinitesimal step in the expansion, which...
When an ideal gas expands isothermally, the disorder in the gas increases. From the molecular perspective, the gas molecules have more volume to move around in.
Consider an infinitesimal step in the expansion, which...
3.4K
03:51Molecular Orbital Theory II
26.4K
Molecular Orbital Energy Diagrams
26.4K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
47.7K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
47.7K
02:45The Quantum-Mechanical Model of an Atom
56.2K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
56.2K