Joel Bowman

Driven Molecular Dynamics Study of H5O2+ Vibrational Motion

We used global ab initio potential and dipole moment surfaces to watch the response of the "Zundel" cation. H5O2+, when it is subjected to external driving at several resonant absorption frequencies.  In all cases the total angular momentum is zero.
H5O2+

To see an mpeg of driving at 630 cm-1click here.

To see an mpeg of driving at 1000 cm-1click here.

To see an mpeg of driving at 1780 cm-1click here.

To see an mpeg of driving at 3740 cm-1click here.

Please note that the Quicktime plugin is required to view these videos.

References

  1. Ab initio potential energy and dipole moment surfaces for H5O2+, X. Huang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005).
  2. Normal mode analysis using the Driven Molecular Dynamics. II. An application to biological macromolecules, M. Kaledin, A. Brown, A. L. Kaledin, and J. M. Bowman, J. Chem. Phys. 121, 5646 (2004).
  3. Normal-mode analysis without the Hessian: A Driven Molecular Dynamics approach, J. M. Bowman, X.-B. Zhang, and A. Brown, J. Chem. Phys. 119, 646 (2003).
  4. Vibrational analysis of the H5O2+ infrared spectrum using Molecular and Driven Molecular Dynamics, M. Kaledin, A. L. Kaledin, and J. M. Bowman, J. Phys. Chem. A 110, 2933 (2006).