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本文报导用量子化学从头计算程序MQM81和分子静电势计算程序ESP所作的AlF和AlCl的计算,优选了它们的平衡构型,得到了分子轨道能级、偶极矩、集居数等一系列分子结构的信息。在此基础上计算了这两个分子的静电势。计算结果提出了AlF(或AlCl)双分子反应的一种可能性。
This paper reports the calculation of AlF and AlCl by using quantum chemistry ab initio program MQM81 and molecular electrostatic potential calculation program ESP. Their equilibrium configurations are optimized, and a series of molecules such as molecular orbital energy level, dipole moment and population number are obtained Structure of the information. On this basis, the electrostatic potential of these two molecules is calculated. The calculation results suggest a possibility of bimolecular reaction of AlF (or AlCl).