%0 Journal Article
%T Vibrational analysis of L-serine using the density functional theory<br>
%A Zhang Ying
%A Yin Wen
%A Zhang Peng
%A Xu Chang-Ye
%A Han Sheng-Hao
%A Li Ji-Chen
%A <br>
%J 中国物理 B
%D 2005
%I 
%X In this paper, we present a computational study of L-serine using ab initio molecular dynamics simulation based on density functional theory (DFT) within the ultrasoft pseudopotentials and generalized-gradient approximation. Taking into account the intermolecular interactions, we can indeed simulate the features of the experimental results very well for L-serine zwitterions in its solid state. The vibrational spectrum of L-serine performed by DFT was in excellent agreement with our previous inelastic incoherent neutron scattering spectra measured at 20K for L-serine in the 10--200meV region on HET spectrometers at ISIS, Rutherford Appleton Laboratory.
%K density functional theory
%K molecular dynamics
%K inelastic incoherent neutron scattering<br>
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=CD8D6A6897B9334F09D8D1648C376FB4&aid=019CEC0463170AD3B57A9DEDDB191449&yid=2DD7160C83D0ACED&vid=F3583C8E78166B9E&iid=59906B3B2830C2C5&sid=C8AE5E33D2B7195E&eid=14C914A90372293F&journal_id=1009-1963&journal_name=中国物理&referenced_num=0&reference_num=0