Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good ...Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D.展开更多
这款备受瞩目的美国豪华车最近被人在街头拍到，看来离上市时间不远了。2009 Lincoln MKS的车头及车尾的转向灯、停车灯均采用LED，前照灯的卤灯可根据方向盘的操作改变照射方向。这款车采用输出功率为234kw（315hp）的新型v8发动机，...这款备受瞩目的美国豪华车最近被人在街头拍到，看来离上市时间不远了。2009 Lincoln MKS的车头及车尾的转向灯、停车灯均采用LED，前照灯的卤灯可根据方向盘的操作改变照射方向。这款车采用输出功率为234kw（315hp）的新型v8发动机，配套使用6速自动变速箱驱动4轮。展开更多
基金The project was supported by the National Science Foundation (29773021) Provincial Educational Foundation of Jiangsu (98KJB150001).
文摘Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D.
