DOI: 10.1063/1.1679353. Calculation of crystal vibrations of benzene

Calculation of crystal vibrations of benzene

10.1063/1.1679353

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The complete vibrational spectra of crystalline C6H6 and C6D6 have been calculated using semiempirical atom-atom potential functions. The calculation uses a free molecule normal coordinate basis including Eckart mass-weighted coordinates. The following factors affecting the calculated freuqencies have been investigated in some detail: (i) intermode mixing among internal vibrations and between internal and external modes, (ii) inclusion of the first derivative of the atom-atom potential with respect to interatomic distances, (iii) number of atom-atom interactions, (iv) fulfillment of equilibrium conditions, and temperature effects. The Jacobian of the crystal frequencies, equilibrium conditions, and heat of sublimation with respect to the individual atom-atom parameters have been evaluated and a refinement of the potential parameters is presented. The agreement between the calculated frequencies and available experimental data is satisfactory specially for lattice frequencies. Transition dipole-dipole calculations lead to poor agreement with observed frequencies thus showing the model to be inappropriate for crystalline benzene.

Bibliography

Taddei, G., Bonadeo, H., Marzocchi, M. P., & Califano, S. (1973). Calculation of crystal vibrations of benzene. The Journal of Chemical Physics, 58(3), 966â978.

Authors 4

G. Taddei (first)
H. Bonadeo (additional)
M. P. Marzocchi (additional)
S. Califano (additional)

References 30 Referenced 162

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{'key': '2024020910092371800_r9'}
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{'key': '2024020910092371800_r15'}
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10.1016/S0371-1951(62)80155-6 / Spectrochim. Acta (1962)
10.1063/1.1674548 / J. Chem. Phys. (1970)

Dates

Type	When
Created	21 years, 7 months ago (Feb. 4, 2004, 5:30 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 6:09 a.m.)
Indexed	2 months, 1 week ago (June 27, 2025, 3:28 a.m.)
Issued	52 years, 7 months ago (Feb. 1, 1973)
Published	52 years, 7 months ago (Feb. 1, 1973)
Published Print	52 years, 7 months ago (Feb. 1, 1973)

Funders 0

None

BibTeX

@article{Taddei_1973, title={Calculation of crystal vibrations of benzene}, volume={58}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1679353}, DOI={10.1063/1.1679353}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Taddei, G. and Bonadeo, H. and Marzocchi, M. P. and Califano, S.}, year={1973}, month=feb, pages={966–978} }

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