The structures and stabilities of CH5
3+
and CH6
4+ and their isoelectronic boron
analogues BH5
2+ and
BH6
3+, respectively, were calculated at the
MP2/6-31G** and QCISD (T)/6-311G** levels. The planar
D
5
h
symmetric
structure 3 is a minimum for the
CH5
3+ trication. The five hydrogens in
structure 3 are bonded to the carbon atom
by sharing the six valence electrons. Calculations showed that the
CH6
4+ tetracation does not correspond to a
minimum
at the levels studied. The planar
C
2
v
symmetric structure
6, with two 3c−2e (three-center two-electron) bonds,
on
the other hand, was found to be a minimum for the
BH5
2+ dication. The
D
3 symmetric structure 8 also
corresponds
to a stable minimum for the BH6
3+
trication.