DOI: 10.1063/1.431258. Molecular polarizabilities and susceptibilities from Frost-model wavefunctions

Molecular polarizabilities and susceptibilities from Frost-model wavefunctions

10.1063/1.431258

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Average polarizabilities and susceptibilities of a number of molecules are computed from Frost-model wavefunctions using a form of symmetry-adapted double perturbation theory. The anisotropy of α and χ is found for a few molecules using the elliptical Gaussian form of the Frost model. The results obtained are in reasonable agreement with experiment and other calculated values.

Bibliography

Amos, A. T., & Yoffe, J. A. (1975). Molecular polarizabilities and susceptibilities from Frost-model wavefunctions. The Journal of Chemical Physics, 63(11), 4723â4729.

Authors 2

A. T. Amos (first)
J. A. Yoffe (additional)

References 27 Referenced 48

10.1063/1.1701524 / J. Chem. Phys. (1967)
10.1063/1.1701525 / J. Chem. Phys. (1967)
10.1021/j100850a037 / J. Phys. Chem. (1968)
10.1021/ja01010a007 / J. Am. Chem. Soc. (1968)
10.1007/BF00528168 / Theoret. Chim. Acta (1973)
{'key': '2024020913440714000_r6', 'first-page': '326', 'volume': '1', 'year': '1967', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1967)
10.1016/0009-2614(67)80036-8 / Chem. Phys. Lett. (1967)
10.1016/0009-2614(79)80007-X / Chem. Phys. Lett. (1967)
10.1063/1.1840933 / J. Chem. Phys. (1967)
10.1103/PhysRev.164.31 / Phys. Rev. (1967)
{'key': '2024020913440714000_r8', 'first-page': '587', 'volume': '2', 'year': '1970', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1970)
10.1063/1.1680415 / J. Chem. Phys. (1973)
10.1016/0009-2614(69)87020-X / Chem. Phys. Lett. (1969)
10.1016/0009-2614(75)80056-X / Chem. Phys. Lett. (1975)
10.1016/0009-2614(75)80057-1 / Chem. Phys. Lett. (1975)
10.1080/00018736200101302 / Adv. Phys. (1962)
10.1063/1.1733843 / J. Chem. Phys. (1963)
10.1063/1.1734575 / J. Chem. Phys. (1963)
10.1063/1.1726717 / J. Chem. Phys. (1966)
10.1063/1.431576 / J. Chem. Phys. (1975)
{'key': '2024020913440714000_r14'}
{'key': '2024020913440714000_r15', 'first-page': '70', 'volume': '233', 'year': '1955', 'journal-title': 'Proc. R. Soc. A'} / Proc. R. Soc. A (1955)
{'key': '2024020913440714000_r16', 'first-page': '57', 'volume': '33', 'year': '1932', 'journal-title': 'Phys. Z.'} / Phys. Z. (1932)
10.1103/PhysRev.41.813 / Phys. Rev. (1932)
{'key': '2024020913440714000_r18', 'first-page': '1', 'volume': '12', 'year': '1935', 'journal-title': 'Schriften Königsberg Ges. Naturw. Kl.'} / Schriften Königsberg Ges. Naturw. Kl. (1935)
10.1080/00268976900100871 / Mol. Phys. (1969)
10.1063/1.1672097 / J. Chem. Phys. (1969)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 3:57 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:31 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 12:05 p.m.)
Issued	49 years, 8 months ago (Dec. 1, 1975)
Published	49 years, 8 months ago (Dec. 1, 1975)
Published Print	49 years, 8 months ago (Dec. 1, 1975)

Funders 0

None

BibTeX

@article{Amos_1975, title={Molecular polarizabilities and susceptibilities from Frost-model wavefunctions}, volume={63}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.431258}, DOI={10.1063/1.431258}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Amos, A. T. and Yoffe, J. A.}, year={1975}, month=dec, pages={4723–4729} }

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