【摘要】 在Ａｂｉｎｉｔｉｏ（６—３１Ｇ）水平上优化了部分氢键缔合体的结构，获得了多原子分子的力场常数，着重考察了氢蛀缔合对Ｘ—Ｈ伸缩移动、Ｃ＝０伸缩振动和Ｃ—Ｘ—Ｈ变角弯曲振动的影响，阐明了氢键缔合引起振动频率移动的原因。更多还原

【Abstract】 Based on Ab initio Method, we calculated the properties of intermolecular hydrogenbonds such as F-H … F, O-H…O, N - H…O and N- H… N. Particular attention hasbeen paid on studying the influence of intermolecular hydrogen bonds on X-H stretching,C=0 stretching and C-X -H bending vibrations. The results are very satisfactory compared with the observed shifts of infrared spectra.更多还原