Vibrational analysis of L-serine using the density functional theory
Vibrational analysis of L-serine using the density functional theory作者机构：School of Physics and Microelectronics National Key Laboratory of Crystal Materials Shandong University Jinan 250100 China State Key Laboratory of Magnetism Institute of Physics Chinese Academy of Sciences Beijing 100080 China Department of Physics The University of Manchester Manchester M60 1QD UK
出 版 物：《Chinese Physics B》 (中国物理B（英文版）)
年 卷 期：2005年第14卷第12期
页 面：2585-2589页
核心收录：
学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学]
主 题：density functional theory molecular dynamics inelastic incoherent neutron scattering
摘 要：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.
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