Properties of atoms in molecules. IV. Atomic charges in some linear polyatomic molecules

1972 ◽  
Vol 94 (24) ◽  
pp. 8308-8311 ◽  
Author(s):  
Peter Politzer ◽  
Patricia H. Reggio
Keyword(s):  
Polyatomic Molecules ◽  
Atoms In Molecules ◽  
Atomic Charges

The correspondence between Hückel theory and ab initio atomic charges in allyl ions

1988 ◽  
Vol 66 (11) ◽  
pp. 2961-2962 ◽  
Author(s):  
Tom S. Slee ◽  
Preston J. MacDougall
Keyword(s):  
Quantum Theory ◽  
Ab Initio ◽  
Atoms In Molecules ◽  
Atomic Charges ◽  
Allyl Cation ◽  
Hückel Theory ◽  
The Difference

Atomic charges for the allyl cation and anion are reported, as defined by the quantum theory of atoms in molecules. An interesting feature of these charges is that they differ considerably from expectations based on simple π orbital models. The reasons for the difference are investigated and it is shown that the charges are both compatible with and understandable in terms of simple orbital models.

Localized atomic orbitals for atoms in molecules. III. Polyatomic molecules

1982 ◽  
Vol 76 (4) ◽  
pp. 1885-1896 ◽  
Author(s):  
Keith H. Aufderheide ◽  
Alice Chung‐Phillips
Keyword(s):  
Polyatomic Molecules ◽  
Atoms In Molecules ◽  
Atomic Orbitals

Collective hyperspherical coordinates for polyatomic molecules and clusters

2000 ◽  
Vol 98 (21) ◽  
pp. 1763-1770 ◽  
Author(s):  
Vincenzo Aquilanti, Andrea Beddoni, Simonett
Keyword(s):  
Polyatomic Molecules ◽  
Hyperspherical Coordinates

Polyatomic molecules in a strong infrared field

1981 ◽  
Vol 134 (5) ◽  
pp. 45 ◽  
Author(s):  
V.S. Letokhov ◽  
A.A. Makarov
Keyword(s):  
Polyatomic Molecules

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

2018 ◽  
Author(s):  
Maximiliano Riquelme ◽  
Alejandro Lara ◽  
David L. Mobley ◽  
Toon Vestraelen ◽  
Adelio R Matamala ◽  
...  
Keyword(s):  
Force Field ◽  
Functional Groups ◽  
Electrostatic Interactions ◽  
Organic Molecules ◽  
Force Fields ◽  
Chemical Elements ◽  
Atomic Charges ◽  
Free Energies ◽  
Molecular Systems ◽  
Solvent Model

<div>Computer simulations of bio-molecular systems often use force fields, which are combinations of simple empirical atom-based functions to describe the molecular interactions. Even though polarizable force fields give a more detailed description of intermolecular interactions, nonpolarizable force fields, developed several decades ago, are often still preferred because of their reduced computation cost. Electrostatic interactions play a major role in bio-molecular systems and are therein described by atomic point charges.</div><div>In this work, we address the performance of different atomic charges to reproduce experimental hydration free energies in the FreeSolv database in combination with the GAFF force field. Atomic charges were calculated by two atoms-in-molecules approaches, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS). To account for polarization effects, the charges were derived from the solute's electron density computed with an implicit solvent model and the energy required to polarize the solute was added to the free energy cycle. The calculated hydration free energies were analyzed with an error model, revealing systematic errors associated with specific functional groups or chemical elements. The best agreement with the experimental data is observed for the MBIS atomic charge method, including the solvent polarization, with a root mean square error of 2.0 kcal mol<sup>-1</sup> for the 613 organic molecules studied. The largest deviation was observed for phosphor-containing molecules and the molecules with amide, ester and amine functional groups.</div>

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