Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method

Ionization energies, electron affinities and excitation energies of human s exual hormones such as testosterone, estradiol and related hormones were ca lculated with the semiempirical HAM/3 method. Observed photoelectron spectr um of androst-4-ene-3,17-dione was assigned using the calculated ionization energies. Spectra of electronic excitations in the region between 50 and 3 50nm of the molecules were simulated using the calculated values. There is a characteristic, high intensity, excitation band in the region between 75n m and 100nm in all of the steroids studied. The transition spectra above 15 0nm region are different from molecule to molecule.