cis-HOPO分子的振动频率与精确电子结构

Vibrational frequencies and accurate electronic structure of cis-HOPO radical

使用密度泛函方法对ｃｉｓ—ＨＯＰＯ分子的振动频率和精确电子结构进行了计算研究，结果表明在６个振动模中，振动强度较强的４个振动模与实验符合得相当好，另２个振动较弱的振动模在实验中没有观察到．自然键轨遣分析表明Ｐ与Ｈ位Ｏ形成的是单键，而和末端Ｏ形成的是双键结构，并给出了成键轨道的详细构成，同时也给出电子的自然布居与分子的电子组态．

Vibrational frequencies and accurate electronic structure of cis-HOPO radical were predicted using density functional theory. The results show that four of six vibrational modes which are stronger vibrations are in well agreement with the experi.ments. Other two wearer vibrational mode were not observed in experiments. The results by natural bond orbital method predicted that the bond between P and H-site 0 is single, and the bond between P and terminal 0 is double. The components of bonding orbital were given in the result and at the same time the natural populations and electronic configurations were predicted.