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Linear Combination of Atomic Orbital

Linear Combination of Atomic Orbital. 2010.11.28. 輸入三個原子座標 (x,y,z) 依序輸入 x, y, z 座標 , 如 ( -70.0 , 0.0 , 0.0 ). y. z. x. Reference : Quantum Chemistry 5 th , Ira N. Levine, Page 52. Linear Combination of the wave functions :. When n=3. 可輸入三個原子線性組合的係數.

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Linear Combination of Atomic Orbital

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  1. Linear Combination of Atomic Orbital 2010.11.28

  2. 輸入三個原子座標 (x,y,z) 依序輸入x, y, z座標, 如 ( -70.0 , 0.0 , 0.0 ) y z x

  3. Reference : Quantum Chemistry 5th, Ira N. Levine, Page 52. Linear Combination of the wave functions : When n=3 可輸入三個原子線性組合的係數

  4. Reference : Approximate Molecular Orbital Theory, John A. Pole & David L. Beveridge, 1970, Page 46 exponent Slater Type Orbital的exponent參數

  5. Slater Type Orbital Reference : Quantum Chemistry 5th, Levine, Page 104, 149, 310 Real Hydrogrn-like Wave function 可選擇不同的原子軌域做線性組合 STO-1s表示1s的Slater Type Orbital H1s表示氫原子的1s Orbital

  6. 如: 從 0.01至0.015之間 如: 從 0.03至0.05之間 測量經線性組合後波函數的數值範圍

  7. Point size = 2 Point size = 5 描述波函數在空間中,點的大小

  8. XYZ-Grid = 31 XYZ-Grid = 70 越大的Grid可描述越完整的波函數型狀

  9. Axis = hide Axis = show 可選擇是否要顯示主軸

  10. 當顯示為負號時, 按一下滑鼠中鍵, 表示將原子往原點的X軸方向靠近. 當顯示為正號時, 按一滑鼠中鍵, 表示將原子往原點的X軸方向遠離.

  11. 按住滑鼠左鍵, 向上移動時, 會增加量測波函數範圍的數值. 按住滑鼠左鍵, 向下移動時, 會減少量測波函數範圍的數值. 按住滑鼠左鍵, 向下移動 按住滑鼠左鍵, 向上移動

  12. Scale = 10 Scale = 20 (default) Scale = 30 py py + 可改變座標單位, 預設單位為 1 atomic unit (a.u.) = 20 pixels. 若10 pixels 等於 1 atomic unit (a.u.)時, 表示Box內描述的空間將越大, 可放大空間來觀測 p orbital 或 d orbital. 若30 pixels 等於 1 atomic unit (a.u.)時, 表示Box內描述的空間將越小.

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