First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion

被引:39
作者
Katan, C
Blochl, PE
Margl, P
Koenig, C
机构
[1] IBM CORP,DIV RES,ZURICH RES LAB,CH-8803 RUSCHLIKON,SWITZERLAND
[2] UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA
来源
PHYSICAL REVIEW B | 1996年 / 53卷 / 18期
关键词
D O I
10.1103/PhysRevB.53.12112
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
引用
收藏
页码:12112 / 12120
页数:9
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