双原子分子激发态势能的自旋相关局域Hartree-Fock密度泛函理论方法  

Spin-dependent localized Hartree-Fock density functional theoretical approach for excited-state potential energies of diatomic molecules

作　　者：周忠源 ZHOU Zhong-Yuan(Research and Policy Analysis,Board of Regents of University System of Georgia,USA)

机构地区：[1]乔治亚州大学系统董事会研究与政策分析局,美国

出　　处：《原子与分子物理学报》2020年第6期845-857,共13页Journal of Atomic and Molecular Physics

摘　　要：基于自旋相关局域Hartree-Fock(SLHF)势函数,本文提出了一种计算双原子分子激发态势能的密度泛函理论(DFT)方法,并将该方法应用于H+2和H2的激发态势能曲线的计算.在只考虑交换能的情况下,本文的DFT计算结果与文献中精确方法和Hartree-Fock(HF)方法的结果符合的非常好,说明采用SLHF势函数作为交换势的DFT方法是一个很好的计算激发态势能的方法.本文还计算和探讨了电子的关联势函数和关联能,发现传统的近似方法在较大核间距的情况下大大低估了电子的关联能.A density-functional theoretical(DFT)approach based on spin-dependent localized Hartree-Fock(SLHF)potential is proposed for excited-state potential energies of diatomic molecules.This approach is applied to the calculation of excited-state potential energies of H+2 and H2.The exchange-only results are in very good agreement with those of the exact and Hartree-Fock(HF)methods,demonstrating the proposed DFT approach using the SLHF potential as exchange potential is a good approach.The traditional correlation potential and energy functionals are also explored and they underestimate the correction energy at large internuclear distance.

关 键 词：密度泛函理论方法 自旋相关的局域Hartree-Fock势泛函 交换势 势能曲线 

分 类 号：O65[理学—分析化学]