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First-principles calculation of local atomic polarizabilities.

T C Lillestolen¹, R J Wheatley

¹School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K. timothy.lillestolen@nottingham.ac.uk

The Journal of Physical Chemistry. A

|October 9, 2007

Summary

A new computational method accurately determines localized atomic polarizabilities by analyzing atomic multipole responses. This approach improves upon existing methods for calculating induction energies and shows promise for practical applications in chemistry.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Traditional methods for atomic polarizability determination often include nonlocal effects like charge polarization, limiting their accuracy.
Accurate calculation of atomic polarizabilities is crucial for understanding molecular interactions and predicting chemical properties.

Purpose of the Study:

To introduce a novel, fully ab initio method for calculating localized atomic polarizabilities.
To assess the accuracy and practical utility of these localized polarizabilities in calculating induction energies.

Main Methods:

Calculating the response of atomic multipoles to a local electrostatic potential to derive localized atomic polarizabilities.
Comparing calculated induction energies using localized polarizabilities against established ab initio induction energies.
Investigating the transferability of localized polarizabilities within the alkane series.

Main Results:

The new method provides fully ab initio localized atomic polarizabilities, overcoming limitations of nonlocal effects.
Calculated induction energies using localized polarizabilities demonstrate improved absolute accuracy.
The multipolar induction series shows better convergence with localized polarizabilities compared to molecular ones.
Localized polarizabilities exhibit good transferability in alkanes.

Conclusions:

The developed method offers a more accurate and reliable approach to determining atomic polarizabilities.
Localized atomic polarizabilities are advantageous for calculating induction energies, enhancing computational chemistry applications.
This method represents a significant advancement in the theoretical treatment of atomic and molecular properties.