The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
The inelastic neutron scattering spectrum of melamine has been measured and a normal coordinates analysis has been performed in order to interpret the vibrational dynamics. This study reveals the anisotropy in the external mode spectrum and its important role in the internal modes region. Thus, the Debye-Waller factor has taken a value for the out-of-plane vibrations four times greater than that for...
A vibrational analysis of the pyridine molecule has been performed by combining inelastic neutron scattering (INS) data and quantum mechanical calculations at the RHF, MP2 and B3LYP levels, with the 6-31G** and 6-311G** basis sets. Firstly, in order to test which level of theory is the best in reproducing the INS profile, this was calculated from the atomic displacement matrix of the pyridine molecule...