The hybrid density functional theory at ab initio level was applied to study solvent effects on geometrical structures, charge distribution, and solvatochromic shifts of 4-nitro-buta-1,3-dienylamine molecule.

• 摘要在从头计算的水平上，利用杂化密度泛函理论研究了溶剂对4-硝基－1,3-丁二烯基胺分子的几何结构、分子内的电荷分布和电荷转移态的能量漂移的影响。