The novel semi-organic single crystals of l-histidine l-aspartate monohydrate (LHLAM) are grown by the solvent evaporating method. The grown LHLAM crystal systems have been analyzed by XRD and it shows that the monoclinic system with corresponding lattice parameter is identified. From the FTIR and FTRAMAN analyses shows the existence of a variety of characteristic functional groups are present in LHLAM crystal. The UV-transmittance spectrum illustrates that the optical nature of the grown LHLAM crystals. The powder second harmonic generation efficiency and the laser-induced surface damage value of the grown LHLAM crystal were studied. In addition to that, by using DFT studies (B3LYP/6-31G++(d,p)) to compute the electronic properties of LHLAM crystal such as polarizability, hyperpolarizability, molecular orbital and dipole moments.

l-组氨酸l的新型半有机单晶-天冬氨酸一水合物（LHLAM）通过溶剂蒸发法生长。XRD分析了生长的LHLAM晶体体系，表明已鉴定出具有相应晶格参数的单斜晶系。从FTIR和FTRAMAN分析表明，LHLAM晶体中存在多种特征性官能团。紫外透射光谱表明生长的LHLAM晶体的光学性质。研究了生长的LHLAM晶体的粉末二次谐波产生效率和激光诱导的表面损伤值。除此之外，通过使用DFT研究（B3LYP / 6-31G ++（d，p））计算LHLAM晶体的电子性质，例如极化率，超极化率，分子轨道和偶极矩。