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.
QCISD method is used to optimize possible ground-state structures of PC1 and PC12 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 PC12 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.
出处
《计算物理》
EI
CSCD
北大核心
2012年第1期139-144,共6页
Chinese Journal of Computational Physics
基金
国家自然科学基金(10574039)
教育部科学技术研究重点项目(2060804)
河南省创新型科技人才队伍建设工程(084100510011)
河南省高等学校杰出科研人才创新工程(2006KYCX002)资助项目