摘要
对Y和H分别采用LANL2TZ和AUG-cc-PVQZ基组,并且应用杂化密度泛函B3LYP来计算YH_(2)的可能结构.结果显示,YH_(2)分子的基态为X^(2)A_(1),具有C_(2V)对称,平衡几何结构参数为R(Y-H)≈0.196 18 nm,∠HYH≈114.0344°,谐振频率为437.746 5、1 446.685 2、1 499.789 3 cm^(-1).得到了YH_(2)的光谱,并且确定了振动频率最大峰值对应的振动模式.从原子和分子反应静力学的角度分析了电子态和解离极限.根据对称性,应用四参数Murrell-Sorbie势能函数和多体项展式理论描述了YH_(2)(C_(2V),X^(2)A_(1))的势能函数.利用所得的分析势能函数重构了基态YH_(2)分子的伸缩图和旋转图,准确再现了YH_(2)分子的静态特征,如平衡结构,最低能量,合理反应通道.
Using LANL2TZ and AUG-cc-PVQZ basis set for Y and H,the density functional method(B3LYP)was em-ployed for calculating the possible structures of YH_(2).The results show that the ground state is X^(2)A_(1),for YH,molecule,with C_(2v) symmetry,the equilibrium geometry R(Y-H)≈0.19618 nm,∠HYH≈114.0344°and harmonic vibrational frequencies being 473.7465,1446.6852 and 1499.7983 cm^(-1).The spectrum of YH_(2) was obtained,and the vibrational modes correspond-ing to the maximum peak were identified.The electronic states and dissociation limits were analyzed based on atomic and mo-lecular reaction statics.The potential energy function of YH_(2)(C_(2v),X^(2)A_(1))was described by Murrell-Sorbie potential energy function with 4 parameters and many-body expansion theory in the light of symmetry.The stretching contour map and the rotary contour map were reconstructed through the analytical potential surface.The static characteristics of ground singlet YH_(2),such as the equilibrium geometric structure,the lowest energy and the reasonable chemical reaction channels,were presented exactly through these maps.
作者
许永强
XU Yongqiang(School of Physics and Electronic Information,Gannan Normal University,Ganzhou 341000,China)
出处
《赣南师范大学学报》
2025年第3期117-122,共6页
Journal of Gannan Normal University
基金
江西省教育厅科学技术研究项目(GJJ190748)
赣南师范大学校级基地项目(2020ky09)。
关键词
YH_(2)
势能面
光谱
YH_(2)
Potential Energy Surface
Spectrum
