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Smith等曾对熔盐中NO_3~-离子的电子吸收光谱做过较详细的实验研究,发现其最低能量的吸收峰位置受阳离子影响,沿Li~+、Na~+、K~+、Rb~+、Cs~+顺序其频率递减。Cleacer等试图对这一事实作理论解释。鉴于最低能量的电子光谱吸收峰应与量子化学中最低空轨道和最高占有轨道能量差对应,我们对由Li~+、Na~+、K~+、Rb~+、Cs~+和NO_3~-组成的离子簇作了量子化学计算,以探讨阳离子影响的原因。计算采用了Hoffman的EHMO程序,采用迭代方法,在IBM4361机上实施。计算的原子簇构型采用下列构型
Smith et al. Have done a more detailed experimental study on the electron absorption spectra of NO_3 ~ - ions in molten salt and found that the absorption peak position of the lowest energy is affected by cations. The absorption bands along Li ~ +, Na ~ +, K ~ +, Rb ~ +, Cs ~ + order of its decreasing frequency. Cleacer et al attempt to make a theoretical explanation of this fact. Since the absorption peak of the lowest energy electron spectrum should correspond to the energy difference between the lowest orbit and the highest occupied orbit in quantum chemistry, The composition of the ion cluster quantum chemical calculations to explore the reasons for the impact of cations. Calculated using Hoffman EHMO program, using an iterative method, implemented on the IBM4361 machine. The calculated cluster configurations adopt the following configurations