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Simulating Spatial Microwave Manipulation of Polyatomic Asymmetric-Top Molecules Using a Multi-Level Approach

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons140383

Graneek,  Jack B.
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg (Germany);

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21867

Merz,  Simon
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg (Germany);

http://pubman.mpdl.mpg.de/cone/persons/resource/persons140381

Betz,  Thomas
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg (Germany);

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22077

Schnell,  Melanie
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg (Germany);

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Citation

Graneek, J. B., Merz, S., Patterson, D., Betz, T., & Schnell, M. (2016). Simulating Spatial Microwave Manipulation of Polyatomic Asymmetric-Top Molecules Using a Multi-Level Approach. ChemPhysChem, Early View Articles, 3624-3630. doi:10.1002/cphc.201600538.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002B-A31C-E
Abstract
A numerical approach that employs a multi-level dressed state method to determine the AC-Stark shifts of molecular rotational energy levels is described. This approach goes beyond the two-level approximation often employed for simpler molecules, such as ammonia and acetonitrile, and is applicable to a variety of molecules. The calculations are used to develop experiments aimed at focusing, guiding, decelerating and trapping neutral, polyatomic, asymmetric-top molecules by using microwave fields. Herein, numerical calculations are performed for acetonitrile and 4-aminobenzonitrile. Based on these results, trajectory simulations are performed to predict the outcome of microwave focusing experiments in the TE1,1,p mode of a cylindrically symmetric microwave resonator. Simulations show that, for such an experimental setup, microwave focusing and guiding of 4-aminobenzonitrile requires starting longitudinal velocities close to, or below, 100 m s−1, that is, much lower than values obtained with standard molecular beam techniques, such as supersonic expansion. Therefore, alternative beam-generation techniques, for example, buffer-gas-cooled molecular beams, are required to extend microwave manipulation methods to larger and more complex molecules.