製程反應失控之探討與對策 - web.cpc.com.tw°¡村德_製成反應失控探討與對策_.pdf · 5 另在1962-1987 年間,失控反應亦造成4 起的死亡事故與82
實驗九 預測化學反應途徑與反應速率
description
Transcript of 實驗九 預測化學反應途徑與反應速率
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
THE END