论文标题
对diTomic和triatomic（C，H，N，O），NO3和HNO3分子的几何形成，焓和解离能的评估
An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO3, and HNO3 molecules from the PAW DFT method with PBE and optB88-vdW functionals
论文作者
论文摘要
由四个基本元素C，H，N和O组成的所有双原子和三局分子的结构几何形成，焓和分离能是根据投影仪增强波（PAW）密度功能理论（DFT）方法计算的，具有PBE和OPTB88-VDW Exchange-Cornexlation函数。计算还扩展到两个较大的分子NO3和HNO3，分别由4和5个原子组成。在计算中总共考虑了82个分子或异构体。相对于可用的实验数据，来自Planewave DFT方法的几何参数包括这些分子的42个键长和15个键角是非常令人满意的。还针对49个形成焓和138个解离能（包括51个雾化能以及相应的键解离能）进行了误差分析。还将结果与来自各种基于原子轨道的分子方法以及来自各种固体和其他分子的类似或不同的Planewave DFT方法的先前数据进行了比较。这提供了一项信息丰富的启发性评估，尤其是用于计算包含这些小分子的大型材料系统以及进一步开发DFT方法。
Structural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculated from the projector augmented wave (PAW) density functional theory (DFT) method with the PBE and optB88-vdW exchange-correlation functionals. The calculations are also extended to two larger molecules NO3 and HNO3, which consist of 4 and 5 atoms, respectively. In total, 82 molecules or isomers are considered in the calculations. The geometric parameters including 42 bond lengths and 15 bond angles of these molecules from the planewave DFT method are highly satisfactory, relative to available experimental data. The error analysis is also performed for 49 formation enthalpies and 138 dissociation energies (including 51 atomization energies as well as corresponding bond dissociation energies). The results are also compared with the previous data from various atomic-orbitals-based methods for molecules and from similar or different planewave DFT methods for various solids and other molecules. This provides an informative and instructive evaluation, especially for calculating the large-size material systems containing these small molecules as well as for further developing DFT methods.
