Ievins Alexander D, Sacchi Marco, Jenkins Stephen J
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
School of Chemistry and Chemical Engineering, University of Surrey, Guildford GU2 7XH, U.K.
ACS Omega. 2025 Feb 13;10(7):7422-7427. doi: 10.1021/acsomega.5c00210. eCollection 2025 Feb 25.
Molecular vibrations within a hydrogen-bonded network are expected to be significantly anharmonic and hence poorly described by conventional normal-mode analysis. Moreover, the rather flat potential energy landscapes experienced in such cases imply sampling of several local-energy minima, casting further doubt upon the standard methodology. Both difficulties may be overcome through first-principles molecular dynamics, used here to obtain vibrational spectra and thermal ellipsoids for glycinate adsorbed on copper. Vibrational anisotropy and signatures of hydrogen bonding are highlighted and discussed.
氢键网络中的分子振动预计具有显著的非谐性，因此用传统的简正模式分析很难描述。此外，在这种情况下所经历的相当平坦的势能面意味着会对几个局部能量极小值进行采样，这进一步质疑了标准方法。这两个难题都可以通过第一性原理分子动力学来克服，本文用其来获取吸附在铜上的甘氨酸盐的振动光谱和热椭球体。文中突出并讨论了振动各向异性和氢键的特征。
