Intermolecular forces between large molecules: the structure of anthracene stable dimers
作者:
JohnM. Morris,
期刊:
Molecular Physics
(Taylor Available online 1974)
卷期:
Volume 28,
issue 5
页码: 1167-1176
ISSN:0026-8976
年代: 1974
DOI:10.1080/00268977400102491
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Calculations are reported concerning the structure of the anthracene stable dimer. It is shown that the use of an ‘exp-6’ atom-atom potential produces a structure which is definitely not that allowed by the experimental data : this is shown to be due to the absence of any simulation of permanent moment interactions in the atom-atom potentials. A number of conventional methods for calculating the individual terms of the total potential energy are used to estimate the magnitudes of these terms. It is concluded that the resulting relative magnitudes of the individual terms cannot be determined accurately enough to justify the construction of a total potential energy curve. However, by considering the variation of the individual terms with the relative orientation of the two molecules of the dimer, the dominant role of the quadrupole-quadrupole terms in determining the dimer structure is clearly demonstrated.
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