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Why H 3 + ??? Bethany A. Wellen, Andrew S. Petit, and Anne B. McCoy The Ohio State University Using Diffusion Monte Carlo (DMC) to Probe the Rotationally.

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Presentation on theme: "Why H 3 + ??? Bethany A. Wellen, Andrew S. Petit, and Anne B. McCoy The Ohio State University Using Diffusion Monte Carlo (DMC) to Probe the Rotationally."— Presentation transcript:

1 Why H 3 + ??? Bethany A. Wellen, Andrew S. Petit, and Anne B. McCoy The Ohio State University Using Diffusion Monte Carlo (DMC) to Probe the Rotationally Excited States of H 3 +

2 Why H 3 + ???

3 B.J. McCall, Spectroscopy of H 3 + in Laboratory and Astrophysical Plasmas, Ph.D. Thesis, University of Chicago, (2001).

4 Why H 3 + ??? B.J. McCall, T.R. Geballe, K.H. Hinkle, and T. Oka, Science, 279, 1910 (1998).

5 Why H 3 + ??? B.J. McCall, T.R. Geballe, K.H. Hinkle, and T. Oka, Science, 279, 1910 (1998). Ortho Para

6 Why H 3 + ??? B.J. McCall, T.R. Geballe, K.H. Hinkle, and T. Oka, Science, 279, 1910 (1998). Ortho Para OrthoPara

7 Why H 3 + ??? B.J. McCall, T.R. Geballe, K.H. Hinkle, and T. Oka, Science, 279, 1910 (1998). Ortho Para OrthoPara

8 Why H 3 + ??? B.J. McCall, T.R. Geballe, K.H. Hinkle, and T. Oka, Science, 279, 1910 (1998). K.N. Crabtree, N. Indriolo, H. Kreckel, B.A. Tom, and B.J. McCall, The Astrophysical Journal, 729, 1 (2011). OrthoPara

9 Why H 3 + ??? B.J. McCall, T.R. Geballe, K.H. Hinkle, and T. Oka, Science, 279, 1910 (1998). K.N. Crabtree, N. Indriolo, H. Kreckel, B.A. Tom, and B.J. McCall, The Astrophysical Journal, 729, 1 (2011). OrthoPara

10 Why H 3 + ???

11 H5+H5+

12 H5+H5+

13 H5+H5+

14 H5+H5+

15 Diffusion Monte Carlo J.B. Anderson J. Chem. Phys., 63, 1499 (1975). J.B. Anderson J. Chem. Phys., 65, 4121 (1976).

16 Why H 3 + ??? Diffusion Monte Carlo J.B. Anderson J. Chem. Phys., 63, 1499 (1975). J.B. Anderson J. Chem. Phys., 65, 4121 (1976).

17 Why H 3 + ??? Diffusion Monte Carlo J.B. Anderson J. Chem. Phys., 63, 1499 (1975). J.B. Anderson J. Chem. Phys., 65, 4121 (1976).

18 Why H 3 + ??? Diffusion Monte Carlo J.B. Anderson J. Chem. Phys., 63, 1499 (1975). J.B. Anderson J. Chem. Phys., 65, 4121 (1976).

19 Why H 3 + ??? Diffusion Monte Carlo J.B. Anderson J. Chem. Phys., 63, 1499 (1975). J.B. Anderson J. Chem. Phys., 65, 4121 (1976).

20 Why H 3 + ??? Diffusion Monte Carlo J.B. Anderson J. Chem. Phys., 63, 1499 (1975). J.B. Anderson J. Chem. Phys., 65, 4121 (1976).

21 Why H 3 + ??? Diffusion Monte Carlo J.B. Anderson J. Chem. Phys., 63, 1499 (1975). J.B. Anderson J. Chem. Phys., 65, 4121 (1976).

22 Why H 3 + ??? Diffusion Monte Carlo E ref

23 Why H 3 + ??? Taking Diffusion Monte Carlo to Excited States and Beyond!!!

24 Why H 3 + ??? Taking Diffusion Monte Carlo to Excited States and Beyond!!!

25 Why H 3 + ??? Taking Diffusion Monte Carlo to Excited States and Beyond!!! = +

26 Why H 3 + ??? Taking Diffusion Monte Carlo to Excited States and Beyond!!! = +

27 Why H 3 + ??? Taking Diffusion Monte Carlo to Excited States and Beyond!!! = + If r node is correct, then the average energy in each nodal region MUST be identical

28 Why H 3 + ??? Taking Diffusion Monte Carlo to Excited States and Beyond!!! = + If r node is correct, then the average energy in each nodal region MUST be identical

29 Why H 3 + ??? Our Rotational DMC Ansatz C B A

30 Why H 3 + ??? Our Rotational DMC Ansatz C B A C B A C B A

31 Why H 3 + ??? Our Rotational DMC Ansatz C B A C B A C B A

32 Why H 3 + ??? Our Rotational DMC Ansatz C B A C B A C B A Eckart frame employed to maximize separation of rotational and vibrational motion

33 Why H 3 + ??? Our Rotational DMC Ansatz C B A C B A C B A Eckart frame employed to maximize separation of rotational and vibrational motion Focusing on M=0 states

34 Why H 3 + ??? Our Rotational DMC Ansatz Two Key Assumptions:

35 Why H 3 + ??? Our Rotational DMC Ansatz Two Key Assumptions: Rotational component of wave function ONLY depends on BLAHHH A.S. Petit and A.B. McCoy, J. Phys. Chem. A., 113, 12706 (2009).

36 Why H 3 + ??? Our Rotational DMC Ansatz Two Key Assumptions: Rotational component of wave function ONLY depends on BLAHHH A.S. Petit and A.B. McCoy, J. Phys. Chem. A., 113, 12706 (2009).

37 Why H 3 + ??? Our Rotational DMC Ansatz Two Key Assumptions: Rotational component of wave function ONLY depends on BLAHHH M=0 nodal surfaces given by: A.S. Petit and A.B. McCoy, J. Phys. Chem. A., 113, 12706 (2009).

38 Why H 3 + ??? Is Our Ansatz Reasonable??? A. Aguado, O. Concero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys., 112, 1240 (2000). K Energy (cm -1 )  E J=10,K − Fit to E 10,K =A+BK 2

39 Why H 3 + ??? Is Our Ansatz Reasonable??? A. Aguado, O. Concero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys., 112, 1240 (2000). K Energy (cm -1 ) Residual of Fit (cm -1 )  E J=10,K − Fit to E 10,K =A+BK 2

40 Why H 3 + ??? J=1 Rotationally Excited State DMC Energy (cm -1 ) Literature (cm -1 ) DMC Error (cm -1 ) ZPE4361.7 ± 1.74362.10.4 |1,0,0>88.3 ± 2.087.01.3 |1,1,0> + 64.3 ± 2.364.10.2 A. Aguado, O. Concero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys., 112, 1240 (2000). B.M. Dinelli, L. Neale, O.L. Polyansky, and J. Tennyson, J. Mol. Spect., 181, 142 (1997).

41 Why H 3 + ??? J=1 Rotationally Excited State DMC Energy (cm -1 ) Literature (cm -1 ) DMC Error (cm -1 ) ZPE4361.7 ± 1.74362.10.4 |1,0,0>88.3 ± 2.087.01.3 |1,1,0> + 64.3 ± 2.364.10.2 |1,0,0> |1,1,0> + A. Aguado, O. Concero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys., 112, 1240 (2000). B.M. Dinelli, L. Neale, O.L. Polyansky, and J. Tennyson, J. Mol. Spect., 181, 142 (1997).

42 Why H 3 + ??? Moving on to Higher J A. Aguado, O. Concero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys., 112, 1240 (2000). B.M. Dinelli, L. Neale, O.L. Polyansky, and J. Tennyson, J. Mol. Spect., 181, 142 (1997). +++++++++++

43 Why H 3 + ??? Moving on to Higher J A. Aguado, O. Concero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys., 112, 1240 (2000). B.M. Dinelli, L. Neale, O.L. Polyansky, and J. Tennyson, J. Mol. Spect., 181, 142 (1997). +++++++++++

44 Why H 3 + ??? Moving on to Higher J

45 Why H 3 + ??? Moving on to Higher J

46 Why H 3 + ??? Moving on to Higher J A. Aguado, O. Concero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys., 112, 1240 (2000). B.M. Dinelli, L. Neale, O.L. Polyansky, and J. Tennyson, J. Mol. Spect., 181, 142 (1997). +++++++++++

47 Why H 3 + ??? Moving on to Higher J

48 Why H 3 + ??? Moving on to Higher J

49 Why H 3 + ??? Moving on to Higher J

50 Why H 3 + ??? Moving on to Higher J

51 Why H 3 + ??? Moving on to Higher J

52 Why H 3 + ??? Rotation-Vibration Coupling + + + Å

53 Why H 3 + ??? Rotation-Vibration Coupling + + + Θ (°)

54 Why H 3 + ??? Rotation-Vibration Coupling + StateE 10,|K| (cm -1 ) E 10,|K| -E 10,|K|+1 (cm -1 ) |10,1,0> + 4348.851.7 |10,2,0> + 4297.081.3 |10,3,0> + 4215.7128.8 |10,4,0> + 4086.8160.3 |10,5,0> + 3926.6199.6 |10,6,0> + 3726.9241.8 |10,7,0> + 3485.1287.9 |10,8,0> + 3197.2340.2 |10,9,0> + 2857.0405.2 |10,10,0> + 2451.8 A. Aguado, O. Concero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys., 112, 1240 (2000). Å + + + + Θ (°)

55 Why H 3 + ??? Future Work Understand the cause of the breakdown of the methodology at high J

56 Why H 3 + ??? Future Work Understand the cause of the breakdown of the methodology at high J H5+H5+

57 Why H 3 + ??? Future Work Understand the cause of the breakdown of the methodology at high J H5+H5+ Use DMC to map out the minimized energy pathways for the formation of H 5 +

58 Why H 3 + ??? Dr. Anne B. McCoy (TJ02) Dr. Sara E. Ray Bethany A. Wellen Andrew S. Petit (RI10) Annie L. Lesiak Dr. Charlotte E. Hinkle (RI02) Dr. Samantha Horvath Acknowledgements

59 Why H 3 + ??? Dr. Anne B. McCoy (TJ02) Dr. Sara E. Ray Bethany A. Wellen Andrew S. Petit (RI10) Annie L. Lesiak Dr. Charlotte E. Hinkle (RI02) Dr. Samantha Horvath Acknowledgements

60 Why H 3 + ??? QUESTIONS???

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