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用MINDO/3和INDO/S法研究了甲酸及其二聚体的质子转移行为,得到基态和激发态质子转移的位能曲线,解释了二体UV光谱中n→π~*吸收带的蓝移现象,并求得了过渡态的结构和能量。
The proton transfer behavior of formic acid and its dimer was studied by MINDO / 3 and INDO / S methods, and the potential energy curves of proton transfer between excited state and excited state were obtained. The blue Shift the phenomenon, and obtained the structure and energy transition state.