First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion.
First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion.
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DOI：
10.1103/physrevb.53.12112
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发表时间：
1996-05
期刊：
影响因子：
--
通讯作者：
Claudine Katan;P. Blöchl;P. Margl;Christiane Koenig
中科院分区：
文献类型：
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作者：
Claudine Katan;P. Blöchl;P. Margl;Christiane Koenig
Car-Parrinello投影增广波法是一种基于密度泛函数局域密度近似的第一性原理分子动力学全电子结构方法，对中性对氯胺（2,3,5,6-四氯-对苯醌）及其自由基阴离子进行了广泛的研究。频率和本征模是通过将谐振子系统拟合到分子动力学轨迹得到的。讨论了键长和振动频率与分子离子性的关系，推导了对氯胺的电子亲和、库仑斥力和自旋分裂参数。1996美国物理学会。
The neutral p-chloranil (2,3,5,6-tetrachloro-p-benzoquinone) and its radical anion have been extensively studied using the Car-Parrinello projector augmented wave method, which is an all-electron electronic structure method for first-principles molecular dynamics based on the local density approximation of density functional theory. Frequencies and eigenmodes are derived by fitting a system of harmonic oscillators to the molecular-dynamics trajectories. The dependence of the bond lengths and vibrational frequencies on the molecular ionicity is discussed, and the electron affinity, Coulomb repulsion, and the spin-splitting parameter of p-chloranil are also derived. \textcopyright{} 1996 The American Physical Society.