Neutron spectrometry and numerical simulations of low-frequency internal vibrations in solid xylenes

被引：4

作者：

Natkaniec, I ^{[1
]}

Holderna-Natkaniec, K ^{[1
]}

Kalus, J ^{[1
]}

Khavryutchenko, VD ^{[1
]}

机构：

[1] Joint Inst Nucl Res, Frank Lab Neutron Phys, Dubna 141980, Russia

来源：

NEUTRONS AND NUMERICAL METHODS-N(2)M | 1999年 / 479卷

关键词：

D O I：

10.1063/1.59482

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Vibrational densities of states of solid xylenes were determined from the inelastic neutron scattering spectra measured on the NERA spectrometer at the IBR-2 pulsed reactor. These spectra were used to test the semi-empirical quantum-chemistry calculations of internal vibrations of xylene molecules with differently deuterated sub-units. Rotations of methyl groups were found to be strongly affected by intermolecular interactions in the crystals and mixed with phenyl ring deformations.

引用

页码：191 / 194

页数：4

共 6 条

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