Molecular Spectral Simulation

• What's About
• Molecular spectroscopy is an accurate and powerful technique to probe molecular structural information and more importantly, inter- and intra- molecular interactions of molecular species. This project focuses on the quantum mechanical/dynamical simulation for small molecular species, Van der Waals (VdW) complexes and other organic compunds for their microwave (MW), far-infrared (IR), IR, X-ray absorption and emission as well as electron momentum spectroscopy (EMS). 
• This project covers a wide spectrum of the molecular spectroscopy and potential energy surfaces (PES). For example, MW and far-IR simulation provide accurate information for the energy well bottom region of the PES, whereas IR determines the accuracy of the attractive wall of a PES.  X-ray provides information of both the ground and the excited electronic states as well as a particular molecular orbital (MO) information in coordinate space; EMS offers unique novel information of the MOs and the quality of the basis functions.

• Skills Needed
• This project provides challenges since it requires undestanding inside of the "black box", and it covers a wide spectrum of molecular spectroscopy,  requires to accurately solve the molecular nuclear Schrodinger equations (e.g, MW, far-IR and IR), electronic Schrodinger equations for the ground and excited states (e.g., X-ray absorption and emission) and electron wavefunction behaviour in momentum space (EMS). Therefore, a good understanding of quantum mechanics, molecular orbital theory, linear algebra/group theory/numerical analysis and computer programming skills are enssential. Individuals from quantum chemistry, atomic and molecular physics, mathematics and engineering background will have advantages.

• More Information
• Small is beautiful. The work will provide information of molecular structures and interactions; improve our knowledge of theories such as long range interaction, molecular orbital theory, electron exchange and correlation energies and basis functions;
• Our simulation stands alone and also the Group has reported expertise in providing challenges, guidance and assistance to experiments;
• The molecular species studied will have applications to drug design, synthesis chemistry, as well as clusters and nanomaterials;
• As a part of the program, Ph.D. candidates will have opportunities to work within the collaborators' experimental group to gain instrumental exeprience.

• Suggested References
  
• [1] W. Struve, Fundamentals of Molecular Spectroscopy (Wiley).
  [2] J. Steinfeld, Molecules and Radiation (MIT).
  [3] P. Bunker, Molecular Symmetry and Spectroscopy (Academic).
  [4] R.N. Zare, Angular Momentum (Wiley).
  [5] H. Kroto, Molecular Rotation Spectra (Dover).
  [6] G. Herzberg, Molecular Spectra and Molecular Structure I. Diatomic Molecules
  (Van Nostrand).
  [7] G. Herzberg, Molecular Spectra and Molecular Structure II. Infrared and Raman
  Spectra of Polyatomic Molecules (Van Nostrand).
  [8] G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Spectra
  of Polyatomic Molecules (Van Nostrand).
  [9] G. Herzberg, Spectra and Structure of Free Radicals (Dover).
  [10] W. Flygare, Molecular Structure and Dynamics (Prentice Hall).
  [11] I. Levine, Molecular Spectroscopy (Wiley).
  [12] J.M. Hollas, Modern Spectroscopy (Wiley).
  [13] G.M. Barrow, Introduction to Molecular Spectroscopy (McGraw Hill).