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

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, 17(22), 3624-3630. doi:10.1002/cphc.201600538.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-A31C-E Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E25D-8
Genre: Journal Article

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Graneek_et_al-2016-ChemPhysChem.pdf (Publisher version), 2MB
 
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http://dx.doi.org/10.1002/cphc.201600538 (Publisher version)
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 Creators:
Graneek, Jack B.1, 2, Author              
Merz, Simon1, 2, Author              
Patterson, David3, Author
Betz, Thomas1, 2, Author              
Schnell, Melanie1, 2, Author              
Affiliations:
1Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938292              
2Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg (Germany), ou_persistent22              
3Harvard University, Department of Physics 17 Oxford St, Cambridge MA (USA), ou_persistent22              

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Free keywords: AC-Stark effects; cold molecules; computational chemistry; microwave chemistry; rotational spectroscopy
 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.

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Language(s): eng - English
 Dates: 2016-05-212016-07-262016-09-262016-11
 Publication Status: Published in print
 Pages: 7
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1002/cphc.201600538
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Title: ChemPhysChem
Source Genre: Journal
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Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: - Volume / Issue: 17 (22) Sequence Number: - Start / End Page: 3624 - 3630 Identifier: ISSN: 1439-4235
CoNE: /journals/resource/954925409790