Research Program

The research within the Gas Phase Molecular Dynamics program spans spectroscopy, kinetics and dynamics, with input from both experiment and theory.  The broad topics of recent and current focus are

  • Development of new spectroscopic methods to probe transient molecules of importance to combustion
  • Application of these methods to collisional dynamics and kinetics
  • Theoretical predictions of vibrational spectra of small molecules and radicals
  • Development and use of computational methods in reaction kinetics and dynamics, optimizing accuracy and efficiency to the size of the problem  

The group has long experience in the application of transient frequency modulation  (FM) spectroscopy methods for probing radicals, and using this method for polarized photofragment Doppler spectroscopy and kinetics.  More recently, FM applications in double resonance have been developed for spectral simplification and assignments, and for saturation recovery and transfer kinetics to study collisional energy and polarization transfer.  Sub-Doppler saturation methods with FM probing have recently been applied to a variety of nuclear hyperfine structure problems in spectroscopy and dynamics.  Frequency comb-stabilized diode lasers in the near infrared have been used for highly precise frequency-domain measurements of pressure broadening and line shape studies of collision effects.  

General and compact methods of representing the vibrational wavefunctions of polyatomic molecules, combined with iterative diagonalization methods have been the heart of computational codes developed here to compute vibrational energy levels of four, five, and six atom molecules, given a full-dimensional potential. A general code for ab initio molecular dynamics has been developed and is continually being extended and modified for applications such as the calculation of rate coefficients of bimolecular radical reactions, dissociative attachment, and multiple surface problems.   

Some highlights of recent work are provided.

 

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Last Modified: October 28, 2013
Please forward all questions about this site to: Mahendra Kahanda