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實驗九 預測化學反應途徑與反應速率 PowerPoint Presentation
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實驗九 預測化學反應途徑與反應速率 - PowerPoint PPT Presentation

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實驗九 預測化學反應途徑與反應速率
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  1. 實驗九預測化學反應途徑與反應速率 組員:4971A009 張珈瑋 Born、Hatree-Fock 49712045 林沛萱 basis set 、實驗操作 4971A007 許程惠 Eyring equation

  2. 目的:利用Gaussian 03 預測分子結構、反應途 徑、過渡態、中間產物、產物,並使用 Eyring equatiom計算k得其反應速率 • 原理: Born –Oppenheimer approximation Hartree-Fock 6-31G Eyring equation

  3. Molecular Hamiltonian: 和 :Nucleus 和 :Electrons 和 :Atomic numbers ★

  4. Molecule Schrodinger equation: 由B.O近似省略原子核動能後: 其中:

  5. Born –Oppenheimer approximation: 關鍵在於

  6. Nuclear configuration: • Electronic Schrödinger: n:表示電子量子數

  7. The Hartree-Fock equation: • Many-electron wavefunction a product of one-electron wavefunctions 電子:(1),(2),(3) … 分子軌道: , …. 自旋:

  8. Total wavefunction can be written as a Slater determinant: which is abbreviated as:

  9. Self-consistent-field(SCF): 電子1和其它電子之間交互作用的位能: ★

  10. Basis set • 用途:a single basis function is used for each orbital in a Hatree-Fock calculation on the free atom • 利用linear combination表示多電子波函數(many-electron wavefunction) • 代入Hatree-Fock中的wavefunction以計算電子之位能,便可得總能量

  11. Split-valence basis sets • 由John Pople提出 • 形式: k-nlmG k:組成inner shell orbital的初始高斯函數個數 nlm:組成valance orbital的初始高斯函數個數

  12. 6-31G • 6:inner shell中,1s的basis set由6個primitive linear combination組成 • 3、1:valance shell中,每個basis set是由3及1個primitive構成 • *:polarized basis set • +:diffuse function

  13. Eyring Equation A+B P

  14. 為Eyring Equation

  15. reference Atkin課本Chapter24.4 Levine I.N. Quantum Chemistry wiki http://www.iams.sinica.edu.tw/lab/wbtzeng/labtech/basis_set.htm