摘要: It has been shown, for systems for which the potential energy and the appropriate connection to the radiation field (dipole moment or polarizability) are known sufficiently accurately, that infrared, electronic, and nonresonance R... 展开 It has been shown, for systems for which the potential energy and the appropriate connection to the radiation field (dipole moment or polarizability) are known sufficiently accurately, that infrared, electronic, and nonresonance Raman spectra can be computed from classical molecular dynamics followed by simple quantum corrections to the spectra. Note that no adjustable parameters are needed for any of the spectra presented here. These essentially classical spectra can be compared to experimentally measured spectra to check that the underlying computed dynamics are correct, and the agreement illustrated here indicated that a basically classical view of the atomic motions involved in these spectra is a useful one, in harmony with our well calibrated physical intuition. 收起