DOI: 10.1063/1.448114. A b i n i t i o description of large amplitude motions in solid N2. I. Librons in the ordered α and γ phases

A b i n i t i o description of large amplitude motions in solid N2. I. Librons in the ordered α and γ phases

10.1063/1.448114

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Starting from an ab initio intermolecular potential, we have calculated the mean field states for the librations in the ordered α and γ phases of solid N2, using a basis of spherical harmonics up to lmax=12. The correlation between the mean field solutions was then taken into account via a libron model based on the random-phase approximation or time-dependent Hartree method. The calculated librational frequencies are rather accurate, showing that the discrepancies in earlier results with the ab initio potential are mainly due to the breakdown of (quasi-)harmonic models for the librations, even in the ordered phases.

Bibliography

Jansen, A. P. J., Briels, W. J., & van der Avoird, A. (1984). A bâi n i t i o description of large amplitude motions in solid N2. I. Librons in the ordered Î± and Î³ phases. The Journal of Chemical Physics, 81(8), 3648â3657.

Authors 3

A. P. J. Jansen (first)
W. J. Briels (additional)
Ad van der Avoird (additional)

References 45 Referenced 33

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:34 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:31 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:08 a.m.)
Issued	40 years, 10 months ago (Oct. 15, 1984)
Published	40 years, 10 months ago (Oct. 15, 1984)
Published Print	40 years, 10 months ago (Oct. 15, 1984)

Funders 0

None

BibTeX

@article{Jansen_1984, title={A b i n i t i o description of large amplitude motions in solid N2. I. Librons in the ordered α and γ phases}, volume={81}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.448114}, DOI={10.1063/1.448114}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jansen, A. P. J. and Briels, W. J. and van der Avoird, Ad}, year={1984}, month=oct, pages={3648–3657} }

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