Theoretical Chemistry

1. Theoretical Spectroscopy
   1. Electronic Spectroscopy
      1. Fundamentals of Electronic Transitions
         1. Atomic and Molecular Orbitals
         2. Selection Rules for Electronic Transitions
         3. Spectral Line Broadening Mechanisms
      2. Absorption and Emission Spectra
         1. Beer-Lambert Law and Absorbance
         2. Fluorescence vs. Phosphorescence
         3. Photophysical and Photochemical Processes
         4. Spectral Deconvolution Techniques
      3. Time-Dependent Density Functional Theory (TD-DFT)
         1. Basics of TD-DFT
         2. Applications in Excited State Calculations
         3. Limitations and Challenges
         4. Alternative Methods: CASPT2, SAC-CI
      4. Spectroscopy of Exotic States
         1. Rydberg States
         2. Charge Transfer States
         3. Conical Intersections and Their Role
   2. Vibrational Spectroscopy
      1. Quantum Theory of Vibrational Motion
         1. Harmonic Oscillator Model
         2. Anharmonic Corrections
         3. Vibrational Modes: Stretching, Bending
      2. Infrared (IR) Spectroscopy
         1. IR-Active Vibrations and Functional Group Analysis
         2. Fourier Transform IR (FTIR) Spectroscopy
         3. IR Spectra Interpretation Techniques
         4. Applications in Molecular Fingerprinting
      3. Raman Scattering
         1. Raman vs. Rayleigh Scattering
         2. Principles of Raman Spectroscopy
         3. Polarizability and Selection Rules
         4. Resonance Raman and Surface-Enhanced Raman Scattering
         5. Applications in Material Science and Chemistry
      4. Advanced Techniques
         1. Vibrational Circular Dichroism (VCD)
         2. Two-Dimensional IR (2D-IR) Spectroscopy
   3. Nuclear Magnetic Resonance (NMR) Theory
      1. Basic Principles of NMR
         1. Nuclear Spin and Magnetic Properties
         2. Zeeman Effect and Larmor Frequency
         3. Resonance Condition and Chemical Shifts
      2. Spin Dynamics
         1. Spin-Spin Coupling
         2. Relaxation Mechanisms: T1 and T2
         3. NOE and Cross-Relaxation
         4. Spin Echo Techniques and Applications
      3. Relaxation Processes
         1. Longitudinal and Transversal Relaxation
         2. Relationship to Molecular Dynamics
         3. NMR Relaxometry and Applications
      4. Advanced NMR Techniques
         1. Multi-Dimensional NMR (2D, 3D, etc.)
         2. Solid-State NMR
         3. Dynamic Nuclear Polarization (DNP)
         4. NMR in Magnetic Resonance Imaging (MRI) Applications
   4. Theoretical Methods in Spectroscopy
      1. Quantum Chemical Computations of Spectral Properties
         1. Ab Initio and Semi-Empirical Approaches
         2. Incorporation of Solvent Effects
      2. Correlation Functions and Spectral Line Shapes
      3. Molecular Dynamics Simulations for Spectroscopic Predictions
   5. Atomistic and Molecular Spectroscopy
      1. High-Resolution Spectroscopy
         1. Doppler-Free Techniques
         2. Hyperfine Structure Analysis
      2. Applications in Atmospheric and Astrochemistry
         1. Spectroscopic Identification of Active Species
         2. Spectra of Interstellar and Planetary Environments