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Modeling Spectra of Solid Methane

Modeling Spectra of Solid Methane. By Linda Henneberg Mentor: Dr. Kris Andersen Northern Arizona University SpaceGrant Symposium April 2009. Outline. Why is modeling methane important? Getting to know solid methane Methods and procedure Data and results Future work.

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Modeling Spectra of Solid Methane

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  1. Modeling Spectra of Solid Methane By Linda Henneberg Mentor: Dr. Kris Andersen Northern Arizona University SpaceGrant Symposium April 2009

  2. Outline • Why is modeling methane important? • Getting to know solid methane • Methods and procedure • Data and results • Future work

  3. Why is this important? • Only way to gather information about astronomical objects. Image from: http://www.cnes.fr

  4. Methane • CH4 • Bond angle is 109.5o H C H H H Image from: http://commons.wikimedia.org/wiki/File:Methane-3D-balls.png

  5. Phase II Jmol: http://www.jmol.org/ Image from: I. Nakahata, et al. (1999)

  6. Methods • Generalized gradient approximation (PBE) • 6x6x6 k-point grid • Latin for “first principles” • 400 eV cutoff energy

  7. Data and Analysis a = 4.65 ang

  8. Future Work • Find the lattice constant for phase II methane • Analyze the vibrational spectra • Compare to experiments and observations • Repeat the process for nitrogen

  9. Thank you! • My mentor, Dr. Kris Andersen • NASA, for providing funding for the SpaceGrant program • Kathleen Stigmon and Dr. Nadine Barlow, for all the work they put into this program

  10. Questions?

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