CAJ | 학술논문

采用Gaussian 03、从头算的方法,以密度泛函理论（B3LYP、B3PW91）和二阶微扰理论（MP2）计算了HGeCl分子的光谱常数和非谐振力场.将计算结果与前人的实验数据及理论结果进行比较,结果发现：B3LYP和B3PW91的计算结果相近;当基组由VTZ增大到VQZ或加弥散函数对结果不会造成太大的影响;密度泛函理论比MP2方法的计算结果与实验值更接近.更重要的是,通过预测HGeCl分子其它的光谱常数（比如：平衡转动常数、非谐性常数、振转相互作用常数、各阶力常数等）能够为实验提供可靠的信息参考.
채용Gaussian 03、종두산적방법,이밀도범함이론（B3LYP、B3PW91）화이계미우이론（MP2）계산료HGeCl분자적광보상수화비해진력장.장계산결과여전인적실험수거급이론결과진행비교,결과발현：B3LYP화B3PW91적계산결과상근;당기조유VTZ증대도VQZ혹가미산함수대결과불회조성태대적영향;밀도범함이론비MP2방법적계산결과여실험치경접근.경중요적시,통과예측HGeCl분자기타적광보상수（비여：평형전동상수、비해성상수、진전상호작용상수、각계력상수등）능구위실험제공가고적신식삼고.
The spectroscopic constants and the anharmonic force filed of HGeCl were calculated by Gaussian 03 and ab initio（B3LYP、B3PW91 and MP2）.Comparing them with the available experimental data or theoretical values,we can find that the results calculated at B3LYPand B3PW91 are close to each other.The results have little change with the basis from VTZ to VQZ and the diffuse function.The DFT results are closer to the experiment than the MP2 results.what is more important is that the data can be provided for the experimental studies by predicting the other spectroscopic constants（equilibrium rotational constants,anharmonic constants,vibration-rotation interaction constants,cubic and quartic force constants and so on） of HGeCl.