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21. |
Simpleab initiocalculations on electronic structure and magnetism for benzene and borazine |
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Molecular Physics,
Volume 36,
Issue 1,
1978,
Page 279-285
PeterH. Blustin,
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摘要:
The electronic structures of benzene and borazine are described by a straightforward extension of Frost's Floating Spherical Gaussian Orbital (FSGO) model. The results of variational calculations using three-centre two-electron π-orbitals are discussed mainly in connection with evaluations of the molar, diamagnetic and paramagnetic susceptibility tensors for the two molecules.
ISSN:0026-8976
DOI:10.1080/00268977800101561
出版商:Taylor & Francis Group
年代:1978
数据来源: Taylor
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22. |
Librational motions in dimethylacetylene studied by inelastic neutron scattering |
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Molecular Physics,
Volume 36,
Issue 1,
1978,
Page 287-298
K.J. Tilli,
B. Alefeld,
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PDF (609KB)
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摘要:
The librational motions of the methyl groups in solid dimethylacetylene at 4·8 K have been studied by inelastic incoherent neutron scattering. The observed libron density of states exhibits well-defined peaks, which have been compared with the theoretical results calculated with the time-dependent Hartree approximation using a simple model including only methyl librations about the C-C axes of the molecule. A close agreement between the experimental and calculated results was obtained by using a librational potentialV1c/2 >cos 3α +V2c/2 >cos 6α with the parametersV1c= - 43·3 ± 1·7 meV andV2c= -3·5 ± 1·7 meV.
ISSN:0026-8976
DOI:10.1080/00268977800101571
出版商:Taylor & Francis Group
年代:1978
数据来源: Taylor
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23. |
Erratum |
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Molecular Physics,
Volume 36,
Issue 1,
1978,
Page 299-299
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PDF (15KB)
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ISSN:0026-8976
DOI:10.1080/00268977800101581
出版商:Taylor & Francis Group
年代:1978
数据来源: Taylor
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