H3B:NH3的非弹性中子散射光谱及其固态特征的周期性密度泛函理论再现
The inelastic neutron scattering spectrum of H3B:NH3 and the reproduction of its solid-state features by periodic DFT.
作者信息
Allis Damian G, Kosmowski Mark E, Hudson Bruce S
机构信息
Department of Chemistry, Syracuse University, Syracuse, New York 13244-4100, USA.
出版信息
J Am Chem Soc. 2004 Jun 30;126(25):7756-7. doi: 10.1021/ja048215m.
The inelastic neutron scattering (INS) and periodic density functional theory (DFT) vibrational spectra of H3B:NH3 are reported to 1600 cm-1. The H3B:NH3 structural and INS features, specifically the reduced solid-state B:N dative bond length and the altered B:N stretching frequency, are reproduced by the periodic DFT calculations, placing the B:N stretching mode at 800 cm-1, in excellent agreement with experiment relative to previous nonperiodic theoretical treatments of this molecule.
报道了H3B:NH3的非弹性中子散射（INS）和周期性密度泛函理论（DFT）振动光谱至1600 cm-1。周期性DFT计算再现了H3B:NH3的结构和INS特征，特别是固态中缩短的B:N配位键长度和改变的B:N伸缩频率，将B:N伸缩模式置于800 cm-1，与该分子先前的非周期性理论处理相比，与实验结果非常吻合。
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