- 期刊
量子化學與密度泛函理論在化學上的應用
The Application of ab initio and Density Functional Theory in Chemistry
摘要
由於高階量子化學計算方法及密度泛函理論 (Density Functional Theory, DFT) 的發展，加上電腦速度的提昇，使量子化學理論得以更廣泛、深入地探討化學上的問題。本文舉兩例：華生．克里克 (Watson-Crick)鹼基結構的氫鍵能量及oxiranylidene互變異構(tautomerization)之反應機構探討，介紹ab initio及DFT方法在化學上的應用，並比較其差異。
並列摘要
The recent progresses of quantum chemistry methods and density functional theory, along with the advances in computing abilities, have made possible the wide applications of quantum chemistry in understanding chemical problems. In this contribution we present two examples to discuss the applications of ab initio and DFT approach: hydrogen donding between Watson-Crick base pairs, and the tautomerization of oxiranylidene.