|
|
| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Event Hall |
| Time |
4월 20일 (금요일) 11:00~12:30 |
| Code |
PHYS.P-107 |
| Subject |
Radical Stabilization Energy of Carbon-Centered Radicals
in Density Functional Theory
|
| Authors |
Yeil Kim, Suhwan Song, Eunji Sim*
Department of Chemistry, Yonsei University, Korea
|
| Abstract |
Radical Stabilization Energy (RSE) is often regarded as a theoretical scale of various radicals’ stability. However, self-consistent Density Functional Theory (DFT), which suffers from so-called delocalization error, results in inaccurate RSEs of carbon-centered radicals. To cure this tendency, hybrid functionals with partial Hartree-Fock (HF) exchange functional are adopted in various studies. For several specific systems, Becke’s Half and Half hybrid functional, with 50% of HF exchange portion, has been shown the best performance among self-consistent DFT calculations. However, the optimal HF exchange portion for accurate energy indeed varies greatly depending on systems of interest. In this work, we considered nine commonly employed approximate functionals, SVWN, BP86, PBE, PBE0, BLYP, B3LYP, BHLYP, TPSS, TPSSh. We show that DFT energy evaluated on HF density, i.e., HF-DFT, reduces the energy error to the chemical accuracy (1 kcal/mol) in comparison to Weizmann-1(W1) theory. Also, based on the error decomposition analysis, we show that the most of RSE calculations for carbon-centered radicals are abnormal in that the density-driven error is large such that correcting the density greatly improves the accuracy of the energy. |
| E-mail |
yeilkim23@gmail.com |
|
121st General Meeting of the KCS