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中文摘要：
由介绍永久偶极子的春天精力的概念并且考虑溶剂分子的符合构造，在平衡并且非的静电的媒合精力的公式平衡从明确的溶剂计划被导出，与分离永久费用的空间分发和包含的溶剂分子的导致的偶极子。溶质的精力变化被在前後一致的域的重复周期把溶剂效果当作外部地由于从在解决方案的到那的真空的盒子的波浪功能的变化估计。表示为光谱移动被推出并且适用于这些过程光的吸收并且在答案的排放。根据新明确的表达，平均溶剂静电的潜在 / 分子的动力学节目被修改并且采用了调查水分子的平衡媒合精力并且光谱丙烯醛的移动。
英文摘要：
By introducing the concept of spring energy of permanent dipole and taking the conformations of solvent molecules into account, the formulas of electrostatic solvation energy in equilibrium and nonequilibrium are derived from the explicit solvent scheme, with the spatial distribution of the discrete permanent charges and induced dipoles of the solvent molecules involved. The energy change of solute due to the variation of wave function from the case of vacuum to that in solution is estimated by treating the solvent effect as external field in the iteration cycles of the self-consistent field. The expression for spectral shift is deduced and applied to ＇the processes of light absorption and emission in solution. According to the new formulations, the averaged solvent electrostatic potential/molecular dynamics program is modified and adopted to investigate the equilibrium solvation energy of water molecule and spectral shift of acrolein.
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