Crystal Vibrations of Polyethylene
dc.contributor.author | Tasumi, M. | en_US |
dc.contributor.author | Krimm, Samuel | en_US |
dc.date.accessioned | 2010-05-06T22:18:58Z | |
dc.date.available | 2010-05-06T22:18:58Z | |
dc.date.issued | 1967-01-15 | en_US |
dc.identifier.citation | Tasumi, M.; Krimm, S. (1967). "Crystal Vibrations of Polyethylene." The Journal of Chemical Physics 46(2): 755-766. <http://hdl.handle.net/2027.42/70536> | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/70536 | |
dc.description.abstract | Several problems involving the internal and external vibrations of the polyethylene crystal have been studied. The splittings of some of the internal vibration bands arising from transition dipole coupling have been evaluated and found to have small but nonnegligible values as compared with the splittings calculated from the intermolecular H⋅⋅⋅H interaction potential. On the other hand, interactions between permanent CH2 dipole moments in different chains have been shown to make quite insignificant contributions to the translational lattice frequencies. The effects on the vibrational frequencies of cell contraction with decreasing temperature have been calculated, and the experimentally observed upward shift of a lattice frequency is found to be explainable primarily on this basis. The effect caused by the change of the setting angle of each chain in the unit cell has also been examined. The short‐range H⋅⋅⋅H interaction force constants and the dispersion curves of normal and deuterated polyethylenes have been obtained. | en_US |
dc.format.extent | 3102 bytes | |
dc.format.extent | 783656 bytes | |
dc.format.mimetype | text/plain | |
dc.format.mimetype | application/pdf | |
dc.publisher | The American Institute of Physics | en_US |
dc.rights | © The American Institute of Physics | en_US |
dc.title | Crystal Vibrations of Polyethylene | en_US |
dc.type | Article | en_US |
dc.subject.hlbsecondlevel | Physics | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Harrison M. Randall Laboratory of Physics, University of Michigan, Ann Arbor, Michigan | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/70536/2/JCPSA6-46-2-755-1.pdf | |
dc.identifier.doi | 10.1063/1.1840736 | en_US |
dc.identifier.source | The Journal of Chemical Physics | en_US |
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dc.identifier.citedreference | These values are quoted from Ref. 14. In our new calculation based on the Set II force constants these values are +0.8+0.8 and −1.9 cm−1−1.9cm−1 giving predicted total splittings of −1.6−1.6 and −7.5 cm−1.−7.5cm−1. | en_US |
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dc.identifier.citedreference | Various potential functions are collected in the following paper: C. A. Coulson and C. W. Haigh, Tetrahedron 19, 527 (1963). | en_US |
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dc.identifier.citedreference | The four potential functions cited here seem to be most reliable from the viewpoint that (1) they give the calculated B1uB1u lattice frequency fairly close to the observed value, and (2) they can reasonably explain the temperature dependence of this band. Generally speaking, better results may be expected from a potential function which gives a slower dependence of d2V/dr2d2V∕dr2 on r. The Müller potential32 (A = 4.30×10−60,A=4.30×10−60, B = 43.95×10−10,B=43.95×10−10, C = 5.0×108C=5.0×108) has a fairly rapid change of d2V/dr2d2V∕dr2 with r, and hence gives much too large variations of the lattice frequencies with change in the setting angle and in the temperature. For example, the temperature dependence of the B1uB1u lattice frequency is more than 20 cm−1.20cm−1. The Scott‐Scheraga potential29 (A = 3.14×10−60,A=3.14×10−60, B = 6.37×10−10,B=6.37×10−10, C = 4.54×108C=4.54×108) gave negative eigenvalues for large setting angles, resulting from negative force constants for longer H⋯HH⋯H distances. The Mason‐Kreevoy potential33 (A = 6.21×10−60,A=6.21×10−60, B = 2.58×10−10,B=2.58×10−10, C = 3.07×108C=3.07×108), which was used by De Santis, Giglio, Liquori, and Ripamonti34 to calculate the conformational energy of polyethylene, would definitely give excessively high lattice frequencies since very large force constants are derived from this potential. | en_US |
dc.identifier.citedreference | A. Müller, Proc. Roy. Soc. (London) A154, 624 (1936); A178, 227 (1941). | en_US |
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dc.identifier.citedreference | M. Tasumi and S. Krimm (to be published). | en_US |
dc.identifier.citedreference | M. Tasumi, T. Shimanouchi, and T. Miyazawa, J. Mol. Spectry. 9, 261 (1962). | en_US |
dc.owningcollname | Physics, Department of |
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