DOI: 10.1063/1.444123. Calculations of induced moments in large molecules. II. Polarizabilities and second hyperpolarizabilities of some polyenes

Calculations of induced moments in large molecules. II. Polarizabilities and second hyperpolarizabilities of some polyenes

10.1063/1.444123

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Coupled SCF perturbation theory has been used to calculate the polarizability α and second hyperpolarizability γ of a number of polyenes. An extended basis CNDO wave function has been employed. Our computational approach is based on optimizing the exponents of a small basis set with respect to the experimental values of α and γ of ethylene. We have chosen this scheme having considered in detail several other options. Our results are in reasonable agreement with the limited number of experimental values available for these molecules.

Bibliography

Papadopoulos, M. G., Waite, J., & Nicolaides, C. A. (1982). Calculations of induced moments in large molecules. II. Polarizabilities and second hyperpolarizabilities of some polyenes. The Journal of Chemical Physics, 77(5), 2527â2535.

Authors 3

M. G. Papadopoulos (first)
J. Waite (additional)
C. A. Nicolaides (additional)

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 11:32 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:12 p.m.)
Indexed	1 year, 5 months ago (March 6, 2024, 2:41 a.m.)
Issued	43 years ago (Sept. 1, 1982)
Published	43 years ago (Sept. 1, 1982)
Published Print	43 years ago (Sept. 1, 1982)

Funders 0

None

BibTeX

@article{Papadopoulos_1982, title={Calculations of induced moments in large molecules. II. Polarizabilities and second hyperpolarizabilities of some polyenes}, volume={77}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.444123}, DOI={10.1063/1.444123}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Papadopoulos, M. G. and Waite, J. and Nicolaides, C. A.}, year={1982}, month=sep, pages={2527–2535} }

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