The characteristics of K-, L1-, and L3-edges
of XANES (X-ray Absorption Near Edge Structure) spectra of group V,
VI, and VII compounds, which have different coordination number, number
of d electrons, and the coordination sphere symmetry, have been classified.
Two p → d transitions were observed in the second derivative
plots of the L3-edge XANES spectra for the group V, VI,
and VII compounds. These two transitions can be assigned to split
d orbitals. The splitting and area of the two white lines depends
on the symmetry of coordination sphere because the splitting corresponds
to the crystal field splitting of d orbitals. The splitting of d orbitals
is correlated with the pre-edge peak area of K or L1-edge
XANES spectra, which are attributed to the dipole forbidden s →
d transition and occur from the mixing of p and d orbitals. This correlation
is supported by DFT calculations of several groups of V, VI, and VII
structural models (being four-, five-, and six-coordinated, respectively).
Clarifying the correlation between the splitting of the white line
and structure of group V, VI, and VII metal compounds is important
for providing structural information about unknown group V, VI, and
VII metal sites.