mulliken charges - EAS
- Mulliken charges arise from the Mulliken population analysis and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR) procedures.
Quantitative structure–activity relationship
Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering.
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See all on Wikipediahttps://en.wikipedia.org/wiki/Mulliken_population_analysisMulliken charges arise from the Mulliken population analysis and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are
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See moreOff-diagonal terms
One problem with this approach is the equal division of the off-diagonal terms between the two basis functions. This leads to charge separations in molecules that are exaggerated. In a...
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Apr 21, 2022 · 10.7: Mulliken Populations. Mulliken populations (R.S. Mulliken, J. Chem. Phys. 23, 1833, 1841, 23389, 2343 (1955)) can be used to characterize the electronic charge distribution in a molecule and the bonding, antibonding, or nonbonding nature of the molecular orbitals for particular pairs of atoms. To develop the idea of these populations ...
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Charge mulliken - Big Chemical Encyclopedia
https://chempedia.info/info/mulliken_chargesDFT calculated Mulliken charges (vacuum) of tail and head amide oxygens (top structure) of the diaqua form of la and the relative energies of postulated intermediates of demetalation with cleaved Fe-N bonds in the head (H) and tail part (T) of the molecule (lower structures). Hydrogens attached to carbon atoms are not shown for clarity.
Mulliken charge distribution - Big Chemical Encyclopedia
https://chempedia.info/info/mulliken_charge_distributionThe small amount of charge distribution data for carbyne complexes (based on Mulliken population analyses) indicates that the metal-carbon bond is generally polarized Ms+—C5- and that the carbyne carbon is always more negative than adjacent carbonyl carbons (28,30). These conclusions are directly analogous to those derived for carbene complexes.
- https://www.researchgate.net/post/What-iare-mulliken-atomic-charges
The mulliken charges are charges based in the local electron density (charge density) its depend strongly of the basic set and the functional, because it is sensitive to the probability density ...
mulliken.charges — ioChem-BD documentation
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Aug 10, 2019 · I noticed that many formulae depend on either the gross atomic population or Mulliken atomic charges. I know the formula for the Mulliken population analysis, but what is the Mulliken atomic charge and how can I evaluate it? Thanks! computational-chemistry. Share. Improve this question.
- https://cccbdb.nist.gov/mulliken1x.asp
Calculated Mulliken charges. Please enter the chemical formula. Rules for chemical formula. ... KB Wiberg, PR Rablen "Comparison of atomic charges derived via different procedures" J. Comp. Chem. 1993, 14, 1504-1518: 10.1002/jcc.540141213: 1993Wib/Rab:1504: 19 …
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In Gaussian 09 program part of the output is the Mulliken atomic charges. These charges change rapidly depending on the kind of basis we use. As an example, in …
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Aug 23, 2014 · Generally speaking, you would never want to use Mulliken charges for any sort of production level work unless its been calibrated. – LordStryker. Mulliken is of course the cheapest and fastest way to compute charges. However, this method tends to give qualitative results at best. The reason for this is obvious.
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