AB Initio Studies on the Structure and Phonon Spectra of Simple Polymers

摘要: The determination of the structure molecules and solids is one most important topics both theoretical chemistry physics experimental research in various fields spectroscopy. Knowledge specific arrangement atoms stable molecular species condensed matter development concepts which explain why certain structures are preferred others disfavored basis for interpretation many results. An accurate description energy surfaces molecules, clusters, polymers therefore central importance understanding their static dynamic properties.