Vibrational spectroscopy of brucite: A molecular simulation investigation

摘要: We have modeled the vibrational spectrum of brucite, common phase magnesium hydroxide, at 1 bar (105 Pa) by two separate techniques: molecular dynamics simulation and mode analysis. Molecular a model supercell provides information (from power atomic velocity autocorrelation function) about frequencies directions thermal motions, using deÞ ned energy force Þ eld. Vibrational analysis gives complementary frequencies, nature, infrared Raman activity computed modes same system. Using both methods we nd (in addition to spectroscopically active modes) inactive up around 1000 cm–1 , corresponding MOH bending (OH rotational) motions. invoke these explain published inelastic neutron scattering data, suggest that their relatively high frequency is an inevitable consequence repulsive interactions between neighboring H atoms.