Properties of atoms in molecules: additivity and transferability of group polarizabilities

Bader, R. F. W.; Keith, Todd A.; Gough, Kathleen; Laidig, Keith E.

doi:10.1080/00268979200100901

Cited by 146 publications

(114 citation statements)

References 31 publications

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“…Several approaches have been proposed for the calculation of distributed atomic polarizabilities, i.e., the atomic polarizability tensors within a molecule or molecular aggregate (for a recent account, the reader is referred to [4] and references therein). Among those, Bader and coworkers developed QTAIM-partitioned polarizabilities and used them to evaluate intermolecular interaction energies and transferability of electric properties [11]. Keith's generalization of Bader's method removed the origin dependence from the QTAIM definition of atomic dipoles and polarizabilities, thus making them perfectly transferable to other systems [12].…”

Section: Distributed Atomic and Functional-group Polarizabilitiesmentioning

confidence: 99%

The Role of Hydrogen Bond in Designing Molecular Optical Materials

Santos¹,

Macchi²

2016

Crystals

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Abstract:In this perspective article, we revise some of the empirical and semi-empirical strategies for predicting how hydrogen bonding affects molecular and atomic polarizabilities in aggregates. We use p-nitroaniline and hydrated oxalic acid as working examples to illustrate the enhancement of donor and acceptor functional-group polarizabilities and their anisotropy. This is significant for the evaluation of electrical susceptibilities in crystals; and the properties derived from them like the refractive indices.

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Section: Distributed Atomic and Functional-group Polarizabilitiesmentioning

confidence: 99%

The Role of Hydrogen Bond in Designing Molecular Optical Materials

Santos¹,

Macchi²

2016

Crystals

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“…In fact, a given molecular property may especially originate from one particular group. In this respect, the transferability of atomic and functional group properties is a key concept which allows exporting quantities, calculated with high accuracy in small reference molecules, to atoms or functional groups belonging to complex systems, like macromolecules, polymers or crystals, [10][11][12] that would be too expensive to calculate ab initio.…”

Section: Introductionmentioning

confidence: 99%

Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates

2015

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With the purpose of rational design of optical materials, distributed atomic polarizabilities of amino acid molecules and their hydrogen-bonded aggregates are calculated in order to identify the most efficient functional groups, able to buildup larger electric susceptibilities in crystals.Moreover, we carefully analyze how the atomic polarizabilities depend on the one-electron basis set or the many-electron Hamiltonian, including both wave function and density functional theory methods. This is useful for selecting the level of theory that best combines high accuracy and low computational costs, very important in particular when using the cluster method to estimate susceptibilities of molecular-based materials.KEYWORDS: distributed polarizability, quantum theory of atoms in molecules, electron density distribution, linear optical properties, hydrogen bonding.2

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“…A general formalism has been established by Stone. 9 Bader and co-workers 10 used the theory-of-atoms-in-molecules to demonstrate the additivity of group polarizabilities.…”

Section: Introductionmentioning

confidence: 99%

Resolution of alkane molecular polarizabilities into atomic terms

Ferraro

Caputo

Lazzeretti

1998

The Journal of Chemical Physics

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Size-dependency of polarizabilities of fractal-and nonfractal-structured oligomers modeled after dendron parts in Cayley-tree-type dendrimers J. Chem. Phys. 115, 1052 (2001) Two additive schemes for resolving average molecular electric dipole polarizabilities into atomic contributions, based on the acceleration gauge for the electric dipole, are outlined. Extended calculations have been carried out for a few terms of the alkane series to test the reliability of the partition method. Gross atomic isotropic contributions evaluated for carbon, ␣ Av C Ϸ5.7 a.u., and hydrogen, ␣ Av H Ϸ2.7 a.u., are actually transferable from molecule to molecule, and can be used to predict fairly accurate average polarizabilities of higher homologous molecules in the alkane series.

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Properties of atoms in molecules: additivity and transferability of group polarizabilities

Cited by 146 publications

References 31 publications

The Role of Hydrogen Bond in Designing Molecular Optical Materials

The Role of Hydrogen Bond in Designing Molecular Optical Materials

Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates

Resolution of alkane molecular polarizabilities into atomic terms

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