Vibrational analysis of L-serine using the density functional theory

• 来源期刊: 中国物理(英文版)
• 关键词: density functional theory molecular dynamics inelastic incoherent neutron scattering
• 年，卷（期）: 2005,（12）
• 页码范围: 2585-2589
• 页数: 5页
• 语种: 英文

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.