DOI: 10.1063/1.458894. Molecular dipole moments and polarizabilities from local density functional calculations: Application to DNA base pairs

Molecular dipole moments and polarizabilities from local density functional calculations: Application to DNA base pairs

10.1063/1.458894

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

First principles local density functional (LDF) calculations have been performed on a number of molecules to evaluate the use of this method in the theoretical prediction of electrical properties. Calculated dipoles and dipole polarizabilities show good agreement with both experimental and ab initio results based on second-order Mo/ller–Plesset perturbation theory (MP2) calculations. Application to DNA base pairs provides information on the degree of nonadditivity in these interactions, as well as an example of the usefulness of LDF in the calculation of the properties of large molecular systems.

Bibliography

Jasien, P. G., & Fitzgerald, G. (1990). Molecular dipole moments and polarizabilities from local density functional calculations: Application to DNA base pairs. The Journal of Chemical Physics, 93(4), 2554â2560.

Authors 2

Paul G. Jasien (first)
George Fitzgerald (additional)

References 35 Referenced 88

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 6:41 a.m.)
Indexed	2 weeks, 6 days ago (Aug. 6, 2025, 9:54 a.m.)
Issued	35 years ago (Aug. 15, 1990)
Published	35 years ago (Aug. 15, 1990)
Published Print	35 years ago (Aug. 15, 1990)

Funders 0

None

BibTeX

@article{Jasien_1990, title={Molecular dipole moments and polarizabilities from local density functional calculations: Application to DNA base pairs}, volume={93}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.458894}, DOI={10.1063/1.458894}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jasien, Paul G. and Fitzgerald, George}, year={1990}, month=aug, pages={2554–2560} }

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