DOI: 10.1063/1.458749. Polarizabilities and hyperpolarizabilities of carbon dioxide

Polarizabilities and hyperpolarizabilities of carbon dioxide

10.1063/1.458749

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The dipole (α), quadrupole (C), and dipole–octopole (E) polarizabilities, the dipole–dipole–quadrupole (B) and second dipole (γ) hyperpolarizabilities, and the quadrupole (θ) and hexadecapole (Φ) moments are calculated for the ground state of CO2 at its equilibrium geometry. The values are obtained from fourth-order many-body perturbation theory energies of CO2 in the presence of various configurations of point charges. Electron correlation affects the longitudinal components more than the transverse ones; hence, electron correlation effects are greater for the anisotropies than for the isotropic averages of these properties. Our best vibrationless estimates for the isotropic values are ᾱ≂17.63 e2a20E−1h, C̄≂77.8 e2a40E−1h, B̄≂−2.1×102 e3a40E−2h, γ̄≂1.20×103 e4a40E−3h, and θzz≂−3.24 ea20. The quadrupole moment, mean dipole polarizability and hyperpolarizability are in satisfactory agreement with experiment. On the other hand, the polarizability anisotropy Δα≂14.3 e2a20E−1h agrees with experimental estimates based on Rayleigh scattering depolarization ratios but not with those based on the Kerr and Stark effects. Further theoretical and experimental work on the vibrational contributions to Δα is needed to resolve this discrepancy. The hexadecapole moment is small in magnitude, and is very sensitive to both basis set and electron correlation effects; its accurate prediction will be a challenge for quantum chemical methods.

Bibliography

Maroulis, G., & Thakkar, A. J. (1990). Polarizabilities and hyperpolarizabilities of carbon dioxide. The Journal of Chemical Physics, 93(6), 4164â4171.

Authors 2

George Maroulis (first)
Ajit J. Thakkar (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:07 a.m.)
Indexed	4 weeks, 2 days ago (July 30, 2025, 11:14 a.m.)
Issued	34 years, 11 months ago (Sept. 15, 1990)
Published	34 years, 11 months ago (Sept. 15, 1990)
Published Print	34 years, 11 months ago (Sept. 15, 1990)

Funders 0

None

BibTeX

@article{Maroulis_1990, title={Polarizabilities and hyperpolarizabilities of carbon dioxide}, volume={93}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.458749}, DOI={10.1063/1.458749}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Maroulis, George and Thakkar, Ajit J.}, year={1990}, month=sep, pages={4164–4171} }

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  "abstract": "<jats:p>The dipole (\u03b1), quadrupole (C), and dipole\u2013octopole (E) polarizabilities, the dipole\u2013dipole\u2013quadrupole (B) and second dipole (\u03b3) hyperpolarizabilities, and the quadrupole (\u03b8) and hexadecapole (\u03a6) moments are calculated for the ground state of CO2 at its equilibrium geometry. The values are obtained from fourth-order many-body perturbation theory energies of CO2 in the presence of various configurations of point charges. Electron correlation affects the longitudinal components more than the transverse ones; hence, electron correlation effects are greater for the anisotropies than for the isotropic averages of these properties. Our best vibrationless estimates for the isotropic values are \u1fb1\u224217.63 e2a20E\u22121h, C\u0304\u224277.8 e2a40E\u22121h, B\u0304\u2242\u22122.1\u00d7102\u2008e3a40E\u22122h, \u03b3\u0304\u22421.20\u00d7103\u2008e4a40E\u22123h, and \u03b8zz\u2242\u22123.24 ea20. The quadrupole moment, mean dipole polarizability and hyperpolarizability are in satisfactory agreement with experiment. On the other hand, the polarizability anisotropy \u0394\u03b1\u224214.3 e2a20E\u22121h agrees with experimental estimates based on Rayleigh scattering depolarization ratios but not with those based on the Kerr and Stark effects. Further theoretical and experimental work on the vibrational contributions to \u0394\u03b1 is needed to resolve this discrepancy. The hexadecapole moment is small in magnitude, and is very sensitive to both basis set and electron correlation effects; its accurate prediction will be a challenge for quantum chemical methods.</jats:p>",
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