實驗九 預測化學反應途徑與反應速率
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實驗九 預測化學反應途徑與反應速率. 49912001 趙珮鈞 49912044 鄭宇娟. 工作分配. 趙珮鈞：目的、原理 鄭宇娟：原理、實驗流程、數據處理. 目的. 1. 以電腦為工具探討化學反應。 2. 解分子之 electronic Schrödinger equation 藉以預測分子結構、反應途徑、過渡態、中間產物、產物。 3. 熟悉分子計算程式： Gaussian 03,Gauss View, 以及分子繪圖程式： Chem Draw 。 4. 計算反應速率常數，並得出產量。. 原理. Born-Oppenheimer approximation - PowerPoint PPT PresentationTRANSCRIPT
49912001 49912044
1.
2.electronic Schrdinger equation
3.Gaussian 03,Gauss View,Chem Draw
4.Born-Oppenheimer approximation
Hatree-Fock method
Basis set6-31G
Reaction rate constant (Eyring equation) ABCABACSchrdinger equation
EigenfunctionEigenvectorEigenvalueBorn-Oppenheimer approximation
ij
Time-independent
Born-Oppenheimer approximation
Nuclearelectron Schrdinger equation Schrdinger equationelectronic Schrdinger equation
U= electronic energy including internuclear repulsion Schrdinger equation
Hamiltonian
Born-Oppenheimer approximation
Hatree-Fock methodground state wave function ground state energy(Slater determinant)
wave functionwave function(2n)!2n
Coulomb integrals
Exchange integrals
(1)Hatree- Fock Equation
SCFHFHatree- Fock energy
Kbasis set
Hatree-Fock method 1.
2. HF
3. HF HF
Basis set (basis functions) (basis set)Slater-type orbital (STO)
Gaussian-type functions (GTO)
AB GTO GTOContracted Gaussian-type functions (CGTF)
Cartesian Gaussian 29) exponents(Z)primitive Gaussiansminimal basis setCGTF C1S2S2PSTO-3G basis setdouble-zeta (DZ) basis set CGTF split-valence double-zeta basis set DZminimal basis setD95V, 3-21G, 6-31G6-31G6 primitive Gaussians CGTF3 primitive Gaussians CGTF1 exponent uncontracted GTO CGTFEyring Equation
transition statereactantA,BproductspotentialenergyReaction coordinate
If the vibration-like motion along reaction coordinate has a frequency Products can be formed if transition state is passed( Eyring equation )
ABCABAC0Atkins Physical Chemistry (ch22)
Levine. Quantum Chemistry 13.1
Born-Oppenheimer approximation http://www.youtube.com/watch?v=EROZXzS51Co
http://deptche.ccu.edu.tw/Chemistry/PChem/PChem1/computation.pdf
(Basis Functions) http://www.chem.ccu.edu.tw/~hu/Web_Lib/QC_Tutorial/basis.pdf
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