Embedded Files
先看一些來自網路上的圖, 了解一些觀念
重點 :
energy profile
potential energy surface
gradient (斜率,能量一次微分) & force (斜率的變化, 能量兩次微分) 極值求解
From Appendix A, Spartan'24 Tutorial and User's Guide
Schlegel, H. B., Exploring potential energy surfaces for chemical reactions: An overview of some practical methods. Journal of Computational Chemistry 2003, 24 (12), 1514- 1527.
Kim MH, Shen L, Tao H, Martinez TJ, Suits AG. Conformationally controlled chemistry: excited-state dynamics dictate ground-state reaction. Science. 2007 Mar 16;315(5818):1561-5. doi: 10.1126/science.1136453. PMID: 17363670.
http://www.computationalscience.org/ccce/about/lectures/lecturelist.php
XYZ(直角坐標) 、Z-matrix(分子的座標系統, 鍵長 鍵角 兩面角)
→ 組合成 反應座標 (reaction coordinate)
→ 描述分子的結構or反應過程原子相對位置的變化
對稱的幫助 (群論好好上): 能用越少的變數就足以建構分子, 越好!
以 下面二者為例 : benzene (D6h) H2O (C2v)
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