作　　者： (王雪梅）; (侯春光）; (朱子亮）;

机构地区： 潍坊科技学院,寿光262700

出　　处： 《原子与分子物理学报》 2017年第4期630-636,共7页

摘　　要： 采用Gaussian09数据包,以密度泛函理论(B3LYP、B3PW91)和二阶微扰(MP2)方法,分别采用基组6-311+G、6-311++G(2d,2p)、cc-PVNZ(N=T,Q)以及加入弥散函数的高角动量基组aug-ccPVNZ(N=T,Q)等计算了异磺氰酸(HNCS)分子的光谱常数和非谐振力场.结果表明:B3LYP、B3PW91和MP2计算的结果与实验结果都比较接近;当基组由VTZ增大到VQZ或加弥散函数对结果的影响均不明显;其中B3PW91/cc-PVTZ的各项计算结果相对于其他计算结果更接近实验值.通过计算,可以在前人基础上进一步预测HNCS分子其它的光谱常数(如:非谐性常数、科里奥利耦合常数等). The spectroscopic constants and the anharmonic force filed of HNCS were calculated by Gaussian09 and ab initio （B3LYP,B3PW91 and MP2） with the bases from 6 -311 ＋ G, 6 -311 ＋ ＋ G（2d,2p）, cc - PVNZ（ N = T, Q） to aug- cc -PVNZ （N = T, Q）. Comparing them with the experimental data, we can find that the results calculated at B3LYP,B3PW91 and MP2 are close to one other. The results have little change with the basis from VTZ to VOZ and the diffuse function. The B3PW91/cc - PVTZ result is closer to the experiment than other results. What is more important is that the data can be provided for the experimental studies by predicting the other spectroscopic constants（ anhaimonic constants and coriolis couplings and so on）

关 键 词： 光谱常数 非谐性力场