Infrared spectra of inorganic aerosols: ab initio study of (NH4)2SO4, NH4NO3, and NaNO3
Infrared spectra of inorganic aerosols: ab initio study of (NH4)2SO4, NH4NO3, and NaNO3
复制标题
DOI：
10.1139/cjp-2013-0367
复制
发表时间：
2014-03-01
影响因子：
1.2
通讯作者：
Moustefai, S. Kouadri
中科院分区：
文献类型：
--
作者：
Bourahla, S.;Benamara, A. Ali;Moustefai, S. Kouadri
利用基于高斯基集的CRYSTAL程序在周期从头算量子力学水平上研究了硫酸铵（NH4）(2)SO4、硝酸铵（NH4NO3）和硝酸钠（NaNO3）无机气溶胶的结构和振动谱。采用局部密度泛函（LDA）、梯度校正（PW91）和混合密度泛函（B3LYP），并与实验结果进行了比较。这三种函数都能高精度地再现这些气溶胶的平衡几何形状。频率的计算给出了B3LYP与实验的平均绝对偏差为3%，清楚地表明该函数在这种情况下执行得非常好。PW91和LDA的平均绝对偏差分别约为7%和6%。
The structures and vibrational spectra of inorganic aerosols, including ammonium sulfate (NH4)(2)SO4, ammonium nitrate NH4NO3, and sodium nitrate NaNO3 are investigated at the periodic ab initio quantum mechanical level with the CRYSTAL code, which is based on Gaussian basis sets. Local density (LDA), gradient-corrected (PW91), and hybrid (B3LYP) density functionals have been used and the results are compared with experiment. All three functionals reproduce the equilibrium geometry of these aerosols to a high level of accuracy. The calculations of the frequencies gave a mean absolute deviation from experiment of 3% for B3LYP, clearly showing that this functional performs extremely well in this case. The mean absolute deviation is about 7% and 6% for PW91 and LDA, respectively.