Vibrational Modes and Phonon and Thermodynamic Properties of the Metaboric Acid Polymorphs α-, β-, and γ-(BOH)3O3 within a Density Functional Theory Framework

M. Bezerra da Silva; R. C. R. Santos; J. S. Rodríguez Hernández; E. W. S. Caetano; V. N. Freire

doi:10.1021/acs.jpca.8b05238

journal article Sep 18, 2018

Vibrational Modes and Phonon and Thermodynamic Properties of the Metaboric Acid Polymorphs α-, β-, and γ-(BOH)3O3 within a Density Functional Theory Framework

M. Bezerra da Silva

R. C. R. Santos J. S. Rodríguez Hernández E. W. S. Caetano

V. N. Freire

The Journal of Physical Chemistry A Vol. 122 No. 38 pp. 7628-7645 · American Chemical Society (ACS)

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Citations

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References

Details

Published: Sep 18, 2018
Vol/Issue: 122(38)
Pages: 7628-7645

Authors

M

M. Bezerra da Silva

Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60440-900 Fortaleza, CE, Brazil

R

R. C. R. Santos

Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60440-900 Fortaleza, CE, Brazil; Departamento de Química Analítica e Físico-Química, Universidade Federal do Ceará, 60440-554 Fortaleza, CE, Brazil

J

J. S. Rodríguez Hernández

Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60440-900 Fortaleza, CE, Brazil

E

E. W. S. Caetano

Instituto Federal de Educação, Ciência e Tecnologia do Ceará, DEMEL, Campus Fortaleza, 60040-531 Fortaleza, CE, Brazil

V

V. N. Freire

Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60440-900 Fortaleza, CE, Brazil; Departamento de Química Analítica e Físico-Química, Universidade Federal do Ceará, 60440-554 Fortaleza, CE, Brazil

Funding

Funda??o Cearense de Apoio ao Desenvolvimento Cient?fico e Tecnol?gico

Cite This Article

M. Bezerra da Silva, R. C. R. Santos, J. S. Rodríguez Hernández, et al. (2018). Vibrational Modes and Phonon and Thermodynamic Properties of the Metaboric Acid Polymorphs α-, β-, and γ-(BOH)3O3 within a Density Functional Theory Framework. The Journal of Physical Chemistry A, 122(38), 7628-7645. https://doi.org/10.1021/acs.jpca.8b05238

Vibrational Modes and Phonon and Thermodynamic Properties of the Metaboric Acid Polymorphs α-, β-, and γ-(BOH)3O3 within a Density Functional Theory Framework

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