We now show how to calculate moleculardipole moments from wave function.
我们现在说明如何从波函数来计算分子的偶极矩。
2
Conclusion the dipole moments may be the molecular structural key linkage between formal potential and anthelmintic activity of phenothiazine.
结论偶极矩可能是吩噻嗪驱虫活性与其式电位相关的分子结构因素。
3
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.