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机构地区:[1]北京科技大学应用科学学院化学系,北京100083
出 处:《物理化学学报》2006年第12期1547-1550,共4页Acta Physico-Chimica Sinica
基 金:国家自然科学基金(20473011);北京科技大学(00007414);教育部留学基金(11140036)资助项目
摘 要:利用一个含N个氢分子的超分子模型,从解析的角度仔细地分析了相应于两种哈密顿量划分方式的单参考态微扰展开式前四级能量的大小一致性.对于Epstein-Nesbet划分,微扰展开式是大小一致的.而对于另一种划分(Chen,F;Davidson,E.R.;Iwata,S.Int.J.Quantum Chem.,2002,86:256,见公式(24)的讨论),其展开式大小不一致.但将它的分母作泰勒展开,经过重新整理,将那些大小不一致的项消去后,得到的新微扰展开式是逐项大小一致的.The size-consistency of the single reference perturbation series corresponding to two Hamiltonian partitions has been studied theoretically using an N hydrogen molecular model. One perturbation series corresponding to the so-called Epstein-Nesbet partition was found to be size consistent up to the fourth order, and another perturbation series (Chen, F.; Davidson, E. R,; Iwata, S. Int. J. Quantum Chem., 2002, 86: 256, see the discussions about Eq.(24)) was found to be not size consistent starting from the second order. However, when its denominator was expanded in a Taylor series, a size consistent perturbation expansion was obtained, for the size inconsistent terms turned out to be cancelled out.
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