Analysis of Small Organic Molecules with Quantum Chemistry

Yuan Chang

《Frontiers in Science and Engineering》 1卷7期 (2021/10) Pp. 76-80

https://doi.org/10.29556/FSE.202110_1(7).0012

摘要

In this paper, computational chemistry with the quantum-mechanics-based model is employed for analyzing the molecular properties of the small organic molecules, which consist as strong potential candidates for important drug design and material development issues. It is shown that, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and the band gaps have some underlying relationship, which might act as the evidence for their macro-scope experimental performances.

關鍵字

Organic Molecules ； Quantum Chemistry ； Hatree-fock Theory ； DFT ； Molecular Properties

參考文獻

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