摘要
应用量子化学从头算方法准确计算了尿素分子的红外光谱。得到分子的振动频率和红外振动强度与实验值相符。在分子红外光谱计算的结果基础上估算了尿素晶体的红外吸收截止波长，其值为１．４０μｍ，与测量值符合得很好。对光学晶体红外透过窗口的研究具有重要意义。
Infrared spectrum of urea molecule have been studied using ab initio method.The calculated vibrational frequencies and IR intensities agree well with the measurements.The IR absorption edge has been estimated on the base of molecular IR spectrum.The results are helpful to the study of transparency window of molecular crystals.
出处
《光谱实验室》
CAS
CSCD
1999年第2期126-128,共3页
Chinese Journal of Spectroscopy Laboratory
基金
福建省自然科学基金
