Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation.
Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation.
复制标题
DOI：
10.1021/ol100082z
复制
发表时间：
2010-03
期刊：
影响因子：
5.2
通讯作者：
Jong-Won Song;T. Tsuneda;Takeshi Sato;K. Hirao
中科院分区：
文献类型：
--
作者：
Jong-Won Song;T. Tsuneda;Takeshi Sato;K. Hirao
用长程校正密度泛函（LC）方法结合局域响应色散（LRD）方法，成功地再现了正构烷烃合成乙烷等键反应谱，这表明，传统DFT的失败是由于缺乏长-交换泛函中的范围交换相互作用以及相关泛函中的分子内色散和中程电子相关。
The isodesmic reaction enthalpies of n-alkanes to ethane, which have so far been known to give systematic errors in density functional theory (DFT) calculations, are successfully reproduced using long-range corrected (LC) DFT combined with a local response dispersion (LRD) method, which reveals that the failure of conventional DFT results from the lack of long-range exchange interactions in exchange functionals as well as intramolecular dispersion and medium-range electron correlations in correlation functionals.