| 학회 |
한국공업화학회 |
| 학술대회 |
2005년 봄 (05/13 ~ 05/14, 충남대학교) |
| 권호 |
9권 1호 |
| 발표분야 |
정보,전자소재 |
| 제목 |
A Time-Dependent Density Functional Theory Study of the Vertical Excitation Energies of M (O^N^N^O) complexes (M = Pt, Mg, Zn) |
| 초록 |
Several metal compounds having M(O^N^N^O) structure were designed as organic light emitting material and calculated quantum mechanically to investigate their emitting properties. The molecular geometries of the compounds were optimized by Hartree-Fock, and the density functional theory with a hybrid functional, PBE0, with LANL2DZ for metals and 6-31g* for other elements. The vertical excitation energies of these compounds were calculated by the time-dependent density functional theory with the functional and basis sets that had been used for the geometry optimization. The results will be presented and discussed. |
| 저자 |
김형수, 이상연, 김태정
|
| 소속 |
경북대 |
| 키워드 |
계산화학 |
| E-Mail |
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