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화합물의 비선형광학 및 분자동력학적 성질 연구를 위한 계산화학

화합물의 비선형광학 및 분자동력학적 성질 연구를 위한 계산화학. 연구 목적. 유기 화합물의 비선형광학 성질의 계산화학적 연구 - 양자역학적 또는 모형이론의 계산 분자동역학모의실험 (MD) 과 Instantaneous Normal Mode(INM) 분석에 의한 응축상의 화학반응동역학 연구. 분자의 대칭성에 따른 Optical Polarization(P). Linear. Centrosymmetric. Noncentrosymmetric. Push-Pull type Polyenes 유기분자의 광학적 비선형성.

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화합물의 비선형광학 및 분자동력학적 성질 연구를 위한 계산화학

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  1. 화합물의 비선형광학 및 분자동력학적 성질 연구를 위한 계산화학

  2. 연구 목적 • 유기 화합물의 비선형광학 성질의 계산화학적 연구 - 양자역학적 또는 모형이론의 계산 • 분자동역학모의실험(MD)과 Instantaneous Normal Mode(INM) 분석에 의한 응축상의 화학반응동역학 연구

  3. 분자의 대칭성에 따른 Optical Polarization(P) Linear Centrosymmetric Noncentrosymmetric

  4. Push-Pull type Polyenes 유기분자의 광학적 비선형성

  5. Stark Energy and Dipole Moment

  6. Nonlinear Optical Research in Push-Pull Polyenes

  7. Experimental Method for Hyperpolarizability • Hyper -Rayleigh Scattering(HRS) • Electric Field Induced Second Harmonic Generation(EFISH)

  8. Quantum Mechanical Calculation

  9. Bond-Length Alternation(BLA)or Bond-Order Alternation(BOA)

  10. Push-Pull Polyene

  11. Theoretical Background on Valence-bond Charge-Transfer(VB-CT) Model • Hamiltonian • The Energy of VB state and CT state

  12. Eigenfunctions and Eigenvalues • The Electronic groung and excited eigenfunctions • The eigenvalues of the ground and excited states

  13. Push-Pull Polyene in an Electric Field • Two-state model Hamiltonian • The induced dipole moment of the electronic ground state

  14. Push-Pull Polyene in an Electric Field • Polarizability and Hyperpolarizabilities

  15. Vibrational hyperpolarizability Eletric field가존재하면 평형의 구조가 달라짐 Electric field가 가해졌을때 구조가 달라짐에 따른 dipole 의 변화를 harmonic으로 가정 Electronic Vibrational

  16. Vibrational Contributions to Hyperpolarizabilities • Vibrational first-hyperpolarizability

  17. Vibrational Contributions to Hyperpolarizabilities • Vibrational second-hyperpolarizability

  18. Sum-over-State Expressions for Molecular Polarizability and Hyperpolarizabilities

  19. Sum-over-State Expressions for Molecular Polarizability and Hyperpolarizabilities

  20. Dynamic Second Hyperpolarizability

  21. Polarizability and Hyerpolarizabilities at Zero-Frequency Limit • Polarizability and Hyperpolarizabilities

  22. Vibrational Contributions to the Molecular First and Second Hyperpolarizabilities of a Push-Pull Polyene

  23. Applications of the Valence-Bond Charge-Transfer Model to Sum-over-State Expressions for the Molecular First and Second Hyperpolarizabilities

  24. INM 연구 분자동역학 모의실험(MD) 순간적 액체구조를 이용하여 Hessian Matrix 계산 얻어진 Matrix의diagonalization 위의 과정을 이용하여 구한 INM의 주파수분포를 조사하여 INM을 이용하여 상관함수를 계산 Chemical Reaction Dynamics, Liquid Dynamics, Spectroscopic Analysis

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