算出来了,极性由大到小顺序
1,4-丁二醇 > 1,2-丁二醇 > 1,3-丁二醇
HF 3-21G + polar 方法计算
1,2-丁二醇 Exact polarizability: 46.353 0.865 42.441 0.154 -0.594 44.506
Approx polarizability: 34.468 1.219 37.779 0.461 -0.616 40.493
1,4-丁二醇 Exact polarizability: 49.531 1.117 44.424 0.737 -0.334 40.456
Approx polarizability: 37.204 -0.606 38.852 -0.306 0.443 36.502
1,3-丁二醇 Exact polarizability: 46.252 0.113 41.521 -0.441 -0.414 45.459
Approx polarizability: 34.558 -1.625 36.854 0.037 -0.435 41.308