摘要
使用钯和钇原子相对论有效原子实势SDD和密度泛函理论B3LYP方法对PdH2和YH2分子结构与分子光谱进行理论研究.结果表明PdH2分子基态为角形C2v结构,基态电子态为1A1,平衡几何为RPd-H=0.169 3 nm,∠HPdH=29.3,°YH2分子基态为角形C2v结构,基态电子态为2A1,平衡几何为RY-H=0.196 2nm,∠HYH=114.3.°同时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 structures and spectra for PdH2 and YH2 are studied with density functional theory B3LYP method and relativistic effective core potential model for Pd and Y atoms. The results show that the ground state is ^1Aι with nonlinear C2v structure, and the equilibrium structure is R Pa-H = 0. 169 3 nm, ∠ HPdH = 29.3 °for PdH2 molecule, and that the ground state is ^2Aι with nonlinear C2v structure, and the equilibrium structure is R Y-H = 0. 196 2 nm,∠HYH = 114.3° for YH2 molecule. The corresponding vibrational harmonic frequencies, infrared intensities, Ramam activities, Raman depolarizabilities and dipole moment have also been worked out.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2006年第4期481-484,共4页
Journal of Sichuan Normal University（Natural Science）
基金
四川省教育厅自然科学重点基金资助项目
