密度泛函理论
离解(化学)
异核分子
离子键合
双原子分子
化学
混合功能
键离解能
分子
原子物理学
计算化学
化学物理
分子物理学
物理化学
离子
物理
有机化学
作者
Junwei Lucas Bao,Pragya Verma,Donald G. Truhlar
摘要
The accuracy of density functional theory (DFT) is often judged by predicted dissociation energies, but one should also consider charge densities as illustrated here for dissociation of heteronuclear diatomic molecules, including ionic bonds for which local density functionals yield erroneous results. Some hybrid density functionals with 100% exact exchange in Kohn-Sham DFT and the local functionals in multiconfiguration pair-density functional theory give relatively acurate dissociation energies for NaCl, and they correctly yield uncharged dissociated atoms.
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