PClX(X=1,2)分子基态的结构与势能函数
Structure and Potential Energy Function of PCIx (X=1,2) Molecular Ground State
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摘要: 采用单双取代的二次组态相互作用(QCISD)方法,使用多种基组对PClX(X=1,2)分子基态结构进行优化计算,选出最优基组6-311+G(df)和6-311G(df)分别对PCl和PCl2分子的离解能、谐振频率和力常数等进行计算,结果与实验值符合很好.在此基础上推导出PCl2分子基态的多体展式势能函数,其等值势能图正确反应了PCl2分子的结构特征及势阱深度,进一步讨论Cl+PCl和P+ClCl分子反应的势能面特征.这些结果可用于微观反应动力学的研究.Abstract: QCISD method is used to optimize possible ground-state structures of PCl and PCl2 molecule with multiple basis sets. Dissociation energy, harmonic frequency and force constants are calculated with 6-311 + G (dr) and 6-311G (dr) basis sets, respectively. They agree with experimental observations well. Potential energy functions of PCl2 are derived from many-body expansion theory. Potential energy curves verify structure characteristics and potential depth. Cl+ PCl and P + ClCl based on molecular reaction potential energy surface are discussed. It describes molecular reaction dynamics successfully.
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