摘要
使用钌原子相对论有效原子实势LanL2dz和密度泛函理论B3LYP方法对RuN2分子结构与分子光谱进行理论研究。结果表明RuN2分子基态为线性C∞v端配结构,基态电子态为3△,平衡几何为RRu-N=0.1910 nm,RN-1=0.1120 nm。同时首次计算给出各种稳定结构的振动频率,红外强度,拉曼活性与退极化率和偶极矩。
The molecular structure and spectra for RuN2 are studied using density functional theory B3LYP method with relativistic effective core potential for Ru atom. The results show that the ground state is ^3Δ with linear C∞v end - model structure, and the equilibrium structure is RRu-N =0. 1910 ran and RN-N = =0. 1120 nm. The corresponding vibrational harmonic frequencies,infrared intensities, Ramam activities ,Raman depolarizabilities and dipole moment have also been table iut at first time.
出处
《化学研究与应用》
CAS
CSCD
北大核心
2006年第6期667-669,共3页
Chemical Research and Application
基金
西华大学青年基金项目资助
