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Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/10065

Title: 量子化學與密度泛函理論在化學上的應用
Authors: 張立瀅;賴俊嘉;胡景瀚
Contributors: 化學系
Keywords: Hydrogen bonding;Oxiranylidene;Tautomerization
氫鍵;Oxiranylidene;互變異構
Date: 2001-12
Issue Date: 2012-05-03T06:17:05Z
Abstract: 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。
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.
Relation: CHEMISTRY (THE CHINESE CHEM. SOC., TAIPEI), 59(4): 557-564
Appears in Collections:[Department of Chemistry] Periodical Articles

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