화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.25, 4653-4656, 1997
Chemical Applications of Topology and Group-Theory .31. Atomic Orbital Graphs and the Shapes of the G-Orbitals and H-Orbitals
Atomic orbitals, which are described by the quantum numbers n, l, and m, can be depicted by an orbital graph in which the vertices correspond to the lobes of the atomic orbitals and the edges to nodes between adjacent lobes of opposite sign. The orbital graph for the unique orbital with m = 0 for a given value of l consists of a linear graph with l + 1 vertices. The orbital graphs for the pair of orbitals with m = +/-l consist of polygons with 2l vertices. The orbital graphs for the remaining 2(l - 1) orbitals with 0 < /m/ < l consist of a stack of l + 1 - /m/ polygons each with /2m/ vertices. For a given value of 1 the atomic orbitals with /m/ = k and /m’/ = l + 1 - k have the same numbers of lobes. Orbital graphs are useful for understanding not only the shapes of atomic orbitals of high nodality but also the shapes of the molecular orbitals in molecules approximated by a sphere such as the C-60 fullerene.