DOI: 10.1063/1.450672. Numerical coupled Hartree–Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H+2, HD+, and D+2 molecules

Numerical coupled Hartree–Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H+2, HD+, and D+2 molecules

10.1063/1.450672

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Polarizabilities and hyperpolarizabilities of molecules have both electronic and vibrational contributions. The latter can be important in experimental determinations involving static electric fields, as in the Kerr effect. This paper reports purely numerical coupled Hartree–Fock calculations for the electronic states of FH. Electronic energy surfaces obtained for different electric field strengths are then used to solve, numerically, the nuclear equation for several vibrational states. The vibrational contributions to βzzz exceed the electronic component and change the sign of the total hyperpolarizability. γzzzz is similarly increased by an order of magnitude. It is also shown that a Born–Oppenheimer treatment of H+2 for γzzzz is in perfect agreement with a recent fully nonadiabatic three particle solution.

Bibliography

Adamowicz, L., & Bartlett, R. J. (1986). Numerical coupled HartreeâFock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H+2, HD+, and D+2 molecules. The Journal of Chemical Physics, 84(9), 4988â4991.

Authors 2

Ludwik Adamowicz (first)
Rodney J. Bartlett (additional)

References 16 Referenced 77

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10.1080/00268978400100031 / Mol. Phys. (1984)
{'key': '2024021003105964200_r4', 'first-page': 'L269', 'volume': '14', 'year': '1981', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B (1981)
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10.1103/PhysRevA.20.1313 / Phys. Rev. A (1979)
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{'key': '2024021003105964200_r9a'}
10.1103/PhysRevLett.55.1986 / Phys. Rev. Lett. (1985)
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{'key': '2024021003105964200_r12'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:28 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 4:54 a.m.)
Issued	39 years, 3 months ago (May 1, 1986)
Published	39 years, 3 months ago (May 1, 1986)
Published Print	39 years, 3 months ago (May 1, 1986)

Funders 0

None

BibTeX

@article{Adamowicz_1986, title={Numerical coupled Hartree–Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H+2, HD+, and D+2 molecules}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450672}, DOI={10.1063/1.450672}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Adamowicz, Ludwik and Bartlett, Rodney J.}, year={1986}, month=may, pages={4988–4991} }

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