  The electronic absorption (EA), circular dichroism (ECD), and anisotropy
spectra of the L-valine zwitterion and D-glyceraldehyde are calculated by
time-dependent density functional theory (TDDFT) with the M06-2X and B3LYP
functionals. It is found that the absorption and ECD spectra from TDDFT/M06-2X
agree well with experimental results measured from amorphous film of L-valine.
Moreover, the calculations reproduce all three major peaks observed in the
experimental anisotropy spectra. For D-glyceraldehyde, the TDDFT/M06-2X
calculations indicate that the excitation wavelengths of the first excited
state of 32 stable conformers distribute from 288 to 322 nm, giving rise to two
ECD peaks with opposite signs centered at 288 nm and 322 nm. The very weak
absorption of the first excited state (S1) induces two high peaks in the
anisotropy spectra of D-glyceraldehyde, which should be seen in future
experimental works.
