N_2…HF的结构及其氟化氢谐振频率的变化

应用密度泛函理论方法 (B3LYP)和QCISD方法 ,对N2 …HF弱结合复合体系在不同的基组下进行abinitio计算 ,得到了该复合物分子分别在QCISD及B3LYP水平下的平衡结构为 :RNN=0 .110 4nm ,0 .10 95nm ,RNN=0 .2 198nm ,0 .2 0 94nm和RHF=0 .0 92 2nm ,0 .0 931nm ,计算了复合物中HF的谐振频率为 3899.399cm-1以及HF谐振频率红移量为 6 2 .75 5cm-1,所计算的结果与近期的实验数据和理论值相符合 ,还考查了不同基组和方法对N2 …HF弱结合体系的影响

Structures of N_2...HF and vibrational freqency shifts of hydrogen fluoride

Theoretical study on weakly bound complex N 2...HF has been carried out based on the calculations using density function theory(B3LYP) and QCISD methods with various basis sets. The results show that R NN =0.110 4 nm,0.109 5 nm, R NH =0.219 8 nm,0.209 4 nm and R HF =0.092 2 nm,0.093 1 cm -1 at QCISD and B3LYP level, respectively. The harmonic vibrational frequency of hydrogen fluoride on forming the complex N 2...HF is 3 899.399 cm -1 . The red shift, 62.755 cm -1 , for the complex has been obtained. These results are in good agreements with recent experimental data and other theoretical values. It is found that the diffuse function and polarization functions are indeed important for the consideration of correlation effects, particularly, for weakly bound copmlex.