DOI: 10.1002/jccs.199200065. Theoretical Calculations of Dipole Moments, Polarizabilities, and Hyperpolarizabilities of HF, OCS, O3, CH3F, and CH3Cl by Local Density Approximation

Theoretical Calculations of Dipole Moments, Polarizabilities, and Hyperpolarizabilities of HF, OCS, O3, CH3F, and CH3Cl by Local Density Approximation

10.1002/jccs.199200065

Crossref journal-article

Wiley

Journal of the Chinese Chemical Society (311)

Abstract

AbstractThe dipole moments, polarizabilities, and hyperpolarizabilities of five molecules (HF, OCS, O3, CH3F, and CH3Cl) have been computed at their experimental equilibrium geometries using the deMon density functional program. For molecules of such sizes, we augmented the basis set of valence double‐zeta plus polarization functions with field‐induced polarization functions. Contamination of least‐squares fitted parameters by higher‐order hyperpolarizabilities have been greatly reduced by fitting the field‐dependent dipole moments to eighth order polynomials using as many as 37 points per molecule. The results compare well with experiment.

Bibliography

Chong, D. P. (1992). Theoretical Calculations of Dipole Moments, Polarizabilities, and Hyperpolarizabilities of HF, OCS, O3, CH3F, and CH3Cl by Local Density Approximation. Journal of the Chinese Chemical Society, 39(5), 375â380. Portico.

Authors 1

Delano P. Chong (first)

References 68 Referenced 23

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Dates

Type	When
Created	10 years, 2 months ago (June 4, 2015, 12:36 p.m.)
Deposited	1 year, 10 months ago (Oct. 23, 2023, 6:10 a.m.)
Indexed	1 month, 4 weeks ago (July 2, 2025, 1:14 p.m.)
Issued	32 years, 11 months ago (Oct. 1, 1992)
Published	32 years, 11 months ago (Oct. 1, 1992)
Published Online	11 years, 11 months ago (Sept. 24, 2013)
Published Print	32 years, 11 months ago (Oct. 1, 1992)

Funders 0

None

BibTeX

@article{Chong_1992, title={Theoretical Calculations of Dipole Moments, Polarizabilities, and Hyperpolarizabilities of HF, OCS, O3, CH3F, and CH3Cl by Local Density Approximation}, volume={39}, ISSN={2192-6549}, url={http://dx.doi.org/10.1002/jccs.199200065}, DOI={10.1002/jccs.199200065}, number={5}, journal={Journal of the Chinese Chemical Society}, publisher={Wiley}, author={Chong, Delano P.}, year={1992}, month=oct, pages={375–380} }

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