吳奕霆-第七週作業
20221025 計算化學第七次作業
611260037 吳奕霆
- Use Spartan or WebMO to optimize the structure of the following molecule with B3LYP theory with 6-31+G(d). Notice that different multiplicity might cause different structures, compare the energies of the structures too.
首先，先在webMO畫出此分子結構，要注意webMO會根據電荷補H，必須要刪掉。
In B3LYP/6-31G(d)/Neutral/Singlet : -2941.0849 Hartree
In B3LYP/6-31G(d)/Neutral/Triplet : -2941.0880 Hartree
我們可以發現Triplet的能量，比Singlet還低。
在d軌域鍵結，分子的結構可能是Square planar 或 Tetrahedral
Square planar為Singlet，Tetrahedral為Triplet
因此推測此分子比較傾向變成Tetrahedral (Triplet) 的結構
- Plot the eletron density of He and He- and use MP2 theory with d-aug-cc-pVTZ and aug-cc-pVTZ basis sets.