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Quadrupole moment calculations for some aromatic hydrocarbons

✍ Scribed by A. Chablo; D.W.J. Cruickshank; A. Hinchliffe; R.W. Munn

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
467 KB
Volume
78
Category
Article
ISSN
0009-2614

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✦ Synopsis

Quadrupole tensor calculatmns are reported for benzene, naphthalene, anthrdcenc, phenanthrene, biphenyl (planar and twisted), p> rene, [ 18]-annulene dnd azulene. Double-zeta and STOJ4G basis sets give similar ratios between naphthalene and benzene components. ST0/4G calculations _give out-of-phne components proportional to the number of valence electrons for nll molecules except azulene.

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