论文部分内容阅读
应用HF和组态相互作用方法 (QCISD)在不同的基组下对N2 H体系进行abinitio计算 ,得到了N2 H( X2 A′)基态在QCISD/6 311 水平上的平衡结构 :RNN=0 .1186nm、RNH=0 .10 5 2nm和∠NNH =115 .5° ,其偶极矩为 1.976D ,谐振频率ν1=1870 .44cm-1、ν2 =2 990 .34cm-1和ν3=116 9.2 3cm-1,力常数和氢离解鞍点RNN=0 .113 1nm ,RNH=0 .1419nm和∠NNH =117.2 8° ,并考查了不同基组和方法对N2 H体系的影响
The ab initio calculation of N2H system with different base sets by using the method of HF and configuration interaction (QCISD) gives the equilibrium structure of N2H (X2A ’) ground state at the QCISD / 6 311 level: RNN = 0. 1186 nm, RNH = 0.1025 nm and ∠NNH = 115.5 °, the dipole moment is 1.976D, the resonance frequency ν1 = 1870.44 cm-1, ν2 = 2990.34 cm-1 and ν3 = 116 9.2 3 cm -1, RNH = 0.113 1 nm, RNH = 0.1419 nm and ∠NNH = 117.2 8 ° for force constants and hydrogen dissociation, and the effect of different basis sets and methods on N2 H system was also investigated