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Atoms/atomic charges

Variations, including the atom-atom charge transfer (AACT) " and the bond-charge increment model, only allow for charge to flow... [Pg.110]

Not many results have been reported so far on atom-atom charge exchange collisions in the eV range (see Tables IV and VI), but those which have been obtained are extremely interesting. Total cross sections have been measured for Cs on O and Na, Li on I, whereas differential cross sections only have been reported for Na + I. [Pg.495]

Files, such as SDF molfiles3 or PDB4 files are commonly used to represent molecular structures. The data in these files contain information about the atoms, atom charges and aromaticity, and bonds between the atoms. It is possible to define a relational table where each of the data fields in the file is stored in a separate column. One could write structured query language (SQL) to store and search data in such tables, but there is a more succinct way to represent the same information. [Pg.71]

Table 2.2. Experimentally deduced force constants, distances, bond energies (BE), and calculated partial atomic atomic charges of MOx (M = C, Si x = 1, 2). Table 2.2. Experimentally deduced force constants, distances, bond energies (BE), and calculated partial atomic atomic charges of MOx (M = C, Si x = 1, 2).
Lillestolen, T. C., and Wheatley, R. J. (2008]. Redefining the atom Atomic charge densities produced by an iterative stockholder approach, Chem Comm. 350, pp. 5909-5911, doi 10.1039/b812691g. [Pg.112]

To overcome the over-polarization problem a number of approaches based on the concepts of atom-atom charge transfer (AACT) or other charge transfer variables were developed. In the AACT method [96], the energy is Taylor expanded in terms of... [Pg.195]

The almost hidden but key word here is suitable. Chemical structures can be described in very many different ways using common chemical vocabulary and terminology. One can start by focusing on atoms and bonds the hybridization of atoms atomic charges the types of bonding, localized or delocalized and other quantum chemical parameters, describing local groups, stereochemistry and conformation,... [Pg.138]

The Mulhken population analysis may be extended to crystalline soUds [573,574,576] giving the following definitions for an electronic population Nao on an atom, atomic charge Qao> bond order WAo,Bnt covalency Cao, and the total valency Vao (AO, Bn mean atom A in the reference rmit cell and atom B in the unit cell with a translation... [Pg.329]


See other pages where Atoms/atomic charges is mentioned: [Pg.220]    [Pg.232]    [Pg.57]    [Pg.154]    [Pg.121]    [Pg.150]    [Pg.118]    [Pg.220]    [Pg.244]    [Pg.806]    [Pg.464]    [Pg.110]    [Pg.4]    [Pg.534]    [Pg.314]    [Pg.327]    [Pg.331]    [Pg.328]    [Pg.479]    [Pg.118]   
See also in sourсe #XX -- [ Pg.181 ]

See also in sourсe #XX -- [ Pg.181 ]




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AIM atomic charges

Accuracy atomic charges

Alcohols atomic charges

Aldehydes atomic charges

Alkanes atomic charges

Amines Charges of the Carbon Atoms

Analytical gradients Atomic charges

Aromatic hydrocarbons atomic charges

Aromaticity bond orbital atomic charges

Atom and charged dimer formation

Atom charge superposition

Atom-centered charges

Atom-centered point charges

Atomic Charges, Bond Properties, and Molecular Energies, by Sandor Fliszar

Atomic charge

Atomic charge

Atomic charge Bader QTAIM

Atomic charge densities

Atomic charge difference parameter

Atomic charge dipole-fitting

Atomic charge distribution

Atomic charge distribution for the

Atomic charge model

Atomic charge physical quantity

Atomic charge population

Atomic charges Hilbert space partitioning

Atomic charges Mulliken-type analysis

Atomic charges RESP)

Atomic charges ambiguity

Atomic charges and NMR shifts

Atomic charges and charge flux

Atomic charges carbonyl halides

Atomic charges definition

Atomic charges electrostatic

Atomic charges force related

Atomic charges from different models

Atomic charges molecular mechanics schemes

Atomic charges parameters

Atomic charges potential

Atomic charges quantum mechanical theory

Atomic charges, computational procedures

Atomic charges, dielectric constant

Atomic charges, dielectric constant electrostatic energies

Atomic complexities singly charged ions

Atomic effective charge model

Atomic partial charges acid interaction

Atomic partial charges calculation

Atomic partial charges interaction

Atomic point charge

Atomic point charge model

Atomic point-charge potential

Atomic polar tensor charges

Atomic properties partial charges

Atomic species electrical charge

Atoms and the Charge Distribution

Atoms charge stability

Atoms electric charges

Atoms formal charges

Atoms negative charges

Atoms: atomic number charges

Average atomic charge

Benzyl carbanion, atomic charge

CNDO/2 atomic partial charge

Carbon atom charge stability

Carbon atom with formal charge

Carbon charged atom

Carbonyl compounds atomic charges

Cationic Dyes with Sulfur or Phosphorus as Charge-Carrying Atoms

Charge atomic number and

Charge atomic spectroscopy

Charge density atom-centered expansion

Charge density helium atom

Charge number atoms

Charge of an atom

Charge on carbon atom

Charge on the ath atom

Charge transfer atomic systems

Charge transfer in neutral atom-multiply charged ion collisions

Charge transfer on an atomic scale

Charge, atomic Gasteiger-Marsili

Charge, atomic overview

Charge-transfer, heavy atoms

Charged atoms

Charged atoms

Charges atom

Charges atom

Charges on atoms in molecules

Cluster compounds atomic charge

Correlation, effects atomic charges

Density functional perturbation theory atomic charge

Determining atomic charges

Dissociation constant atomic partial charge

Effective Bond Charges from Rotation-Free Atomic Polar Tensors

Effective Induced Bond Charges From Atomic Polarizability Tensors

Effective atomic number nuclear charge

Effective charge atomic

Effective charges of atoms

Electric charge, atomic structure

Electric charges, in atoms

Electric properties atomic charges

Electrical charge in atom

Electrical charges electrically neutral atoms

Electron atomic charges

Electronic charge around atom

Electronic distribution atomic natural charges

Ethanol Atomic charges

Ethers atomic charges

Exercise 8.4 Atomic Charge Analysis

External Heavy-Atom Effects and Charge Transfer

Factor 1—What Atom Is the Charge on

Formic acid Atomic charges

Fractional Atomic Charges

Fukui Functions and Atomic Charges

Gasteiger atomic charges

Generalized atomic polar tensor charges

Graphitized carbon atomic partial charge

Gross atomic charge

Hirshfeld atomic charge

Hydrogen atom, charge cloud model

Hypervalent molecules atomic charges

INDUCTIVE EFFECTS ATOMIC CHARGES

Ketones atomic charges

Lewis-Langmuir atomic charges

Local Density of States and Atomic Charges

Mean atom charge

Meaningful Atomic Charges

Molecular descriptors atomic partial charges

Mulliken atomic charges

Mulliken atomic partial charges

Mulliken net atomic charges

Natural Atomic Orbital-Point Charge

Natural atomic charges

Natural charging atomization process

Negative charge atom bearing

Net Charges of Transition Metal Atoms

Net atomic charges reproducing the electrostatic potential

Net atomic partial charges

Net charge of atoms

Nitrogen atom with formal charge

Nucleus The small, dense center of positive charge in an atom

Of single charged atomic ions

Off-atom charge sites

Olefins atomic charges

Oxygen atom with formal charge

Partial atomic charge

Polar Bond, Effective Charges of Atoms

Positively charged atom

Potential derived atomic charges

Proton A positively charged particle atomic nucleus

Quantitative structure-property atomic partial charges

Quantumchemical calculation, update charges on atoms

Results for Potential-Derived Net Atomic Charges

Selected Reference Net Atomic Charges

Skeletal structures with charged carbon atoms

Stewart atomic charges

Stockholder atomic charges

Subject atomic partial charge

Sulfur atoms formal charge

Surfaces atomic charges

The Molecular Electrostatic Potential and Atomic Charges

The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials

The estimation of net atomic charges from calculated electron densities

The resonance charge exchange in ion-atom collisions

Transferability of charge density parameters among related atoms

Voronoi atomic charges

Voronoi, Hirshfeld and Stewart atomic charges

Water atomic charge

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