中文摘要：

采用MP2／6—311＋＋G＊＊方法研究了3-氨基-11-丙醇势能面上能量最低的14种构象．运用B3LYP，MP3和MP4计算了构象的相对能量，结果说明含有分子内OH．．．N氢键的两种构象最稳定．电子传播子理论P3／aug—CC—pVTz近似方法计算了构象的电离能，与光电子能谱的实验数据符合较好．运用自然键轨道理论解释了构象间最外价壳层轨道电离能的筹异．结合统计力学原理，计算了不同温度下的构象分布，解释了光电子能谱依赖温度的原因。

英文摘要：

Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311＋＋G＊＊ level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the intramolecular OH - N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molecular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of photoelectron spectra is interpreted.