Methyl rotational excitations in p-xylene: A test of pair interaction potentials

M. Prager; W. I.F. David; R. M. Ibberson

doi:10.1063/1.460951

Methyl rotational excitations in p-xylene: A test of pair interaction potentials

M. Prager
, W. I.F. David
, R. M. Ibberson

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

Abstract

The rotational potential of methyl groups in p-xylene is calculated from transferable pair interaction potentials on the basis of the low temperature crystal structure. Various parametrizations of pair potentials are used. Rotational states in these potentials are calculated and compared to tunneling and librational transitions observed by inelastic neutron scattering. None of the pair interaction potentials can describe the rotational modes correctly. The best results are obtained with Williams IVb parameters. Improvement could be achieved by diminishing the hydrogen-hydrogen interaction strength at short distances.

Original language	English
Pages (from-to)	2473-2480
Number of pages	8
Journal	Journal of Chemical Physics
Volume	95
Issue number	4
DOIs	https://doi.org/10.1063/1.460951
State	Published - 1991
Externally published	Yes

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title = "Methyl rotational excitations in p-xylene: A test of pair interaction potentials",

abstract = "The rotational potential of methyl groups in p-xylene is calculated from transferable pair interaction potentials on the basis of the low temperature crystal structure. Various parametrizations of pair potentials are used. Rotational states in these potentials are calculated and compared to tunneling and librational transitions observed by inelastic neutron scattering. None of the pair interaction potentials can describe the rotational modes correctly. The best results are obtained with Williams IVb parameters. Improvement could be achieved by diminishing the hydrogen-hydrogen interaction strength at short distances.",

author = "M. Prager and David, \{W. I.F.\} and Ibberson, \{R. M.\}",

year = "1991",

doi = "10.1063/1.460951",

language = "English",

volume = "95",

pages = "2473--2480",

journal = "Journal of Chemical Physics",

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publisher = "American Institute of Physics",

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T2 - A test of pair interaction potentials

AU - Prager, M.

AU - David, W. I.F.

AU - Ibberson, R. M.

PY - 1991

Y1 - 1991

N2 - The rotational potential of methyl groups in p-xylene is calculated from transferable pair interaction potentials on the basis of the low temperature crystal structure. Various parametrizations of pair potentials are used. Rotational states in these potentials are calculated and compared to tunneling and librational transitions observed by inelastic neutron scattering. None of the pair interaction potentials can describe the rotational modes correctly. The best results are obtained with Williams IVb parameters. Improvement could be achieved by diminishing the hydrogen-hydrogen interaction strength at short distances.

AB - The rotational potential of methyl groups in p-xylene is calculated from transferable pair interaction potentials on the basis of the low temperature crystal structure. Various parametrizations of pair potentials are used. Rotational states in these potentials are calculated and compared to tunneling and librational transitions observed by inelastic neutron scattering. None of the pair interaction potentials can describe the rotational modes correctly. The best results are obtained with Williams IVb parameters. Improvement could be achieved by diminishing the hydrogen-hydrogen interaction strength at short distances.

UR - https://www.scopus.com/pages/publications/0001401987

U2 - 10.1063/1.460951

DO - 10.1063/1.460951

M3 - Article

AN - SCOPUS:0001401987

SN - 0021-9606

VL - 95

SP - 2473

EP - 2480

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 4

ER -

Methyl rotational excitations in p-xylene: A test of pair interaction potentials

Abstract

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