TY - JOUR
T1 - Quadrupole moment calculations for some aromatic hydrocarbons
AU - Chablo, A.
AU - Cruickshank, D. W J
AU - Hinchliffe, A.
AU - Munn, R. W.
PY - 1981/3/15
Y1 - 1981/3/15
N2 - Quadrupole tensor calculations are reported for benzene, naphthalene, anthracene, phenanthrene, biphenyl (planar and twisted), pyrene, [18]-annulene and azulene. Double-zeta and STO/4G basis sets give similar ratios between naphthalene and benzene components. STO/4G calculations give out-of-plane components proportional to the number of valence electrons for all molecules except azulene.
AB - Quadrupole tensor calculations are reported for benzene, naphthalene, anthracene, phenanthrene, biphenyl (planar and twisted), pyrene, [18]-annulene and azulene. Double-zeta and STO/4G basis sets give similar ratios between naphthalene and benzene components. STO/4G calculations give out-of-plane components proportional to the number of valence electrons for all molecules except azulene.
UR - http://www.scopus.com/inward/record.url?scp=0000422812&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(81)85229-3
DO - 10.1016/0009-2614(81)85229-3
M3 - Article
AN - SCOPUS:0000422812
SN - 0009-2614
VL - 78
SP - 424
EP - 428
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3
ER -