Diffusion Monte Carlo studies of low energy ro-vibrational states of CH 5 + and its deuterated isotopologues

Journal of Molecular Spectroscopy

Volumn 268, Issue 1-2, 2011, Pages 189-198

  Hinkle, Charlotte E ^a   Petit, Andrew S ^a   McCoy, Anne B ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

CH 5 +; Deuteration effects; Diffusion Monte Carlo; Ro vibrational energies

Indexed keywords

CH 5 +; DEUTERATED ISOTOPOLOGUES; DEUTERATION EFFECTS; DIFFUSION MONTE CARLO; LOW ENERGIES; PROBABILITY AMPLITUDE; RO-VIBRATIONAL ENERGIES; ROTATIONAL CONSTANTS; ROTATIONAL ENERGY;

DEUTERIUM; EXCITED STATES; MONTE CARLO METHODS;

DIFFUSION;

EID: 80052269577     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2011.04.024     Document Type: Article

References (42)

1. V.L. Tal'roze, and A.K. Lyubimova Dokl. Akad. Nauk SSSR 86 1952 909 912
2. G.A. Olah, and G. Rasul Acc. Chem. Res. 30 1997 245 250
3. E.T. White, J. Tang, and T. Oka Science 284 1999 135 137
4. S.A. Maluendes, A.D. McLean, and E. Herbst Astrophys. J. 397 1992 477 481
5. H. Roberts, E. Herbst, and T.J. Millar Astrophys. J. 591 2003 L41 L44
6. O. Asvany, P. Kumar, B. Redlich, I. Hegeman, S. Schlemmer, and D. Marx Science 309 2005 1219 1222
7. S.D. Ivanov, O. Asvany, A. Witt, E. Hugo, G. Mathias, B. Redlich, D. Marx, and S. Schlemmer Nat. Chem. 2 2010 298 302
8. X. Huang, A.B. McCoy, J.M. Bowman, L.M. Johnson, C. Savage, F. Dong, and D.J. Nesbitt Science 311 2006 60 63
9. X. Huang, L.M. Johnson, J.M. Bowman, and A.B. McCoy J. Am. Chem. Soc. 128 2006 3478 3479
10. L.M. Johnson, and A.B. McCoy J. Phys. Chem. A 110 2006 8213 8220
11. D. Marx, and M. Parrinello Science 284 1999 59 61
12. P. Kumar P, and D. Marx Phys. Chem./Chem. Phys. 8 2006 573 586
13. D.L. Crittenden, K.C. Thompson, M. Chebib, and M.J.T. Jordan J. Chem. Phys. 121 2004 9844 9854
14. A.B. McCoy, A. Brown, B.J. Braams, X. Huang, Z. Jin, and J.M. Bowman J. Phys. Chem. A 108 2004 4991 4994
15. A. Brown, A.B. McCoy, B.J. Braams, Z. Jin, and J.M. Bowman J. Chem. Phys. 121 2004 4105 4116
16. C.E. Hinkle, A.B. McCoy, X. Huang, and J.M. Bowman J. Phys. Chem. A 111 2007 2033 2034
17. D. Marx, and M. Parrinello Nature 375 1995 216 218
18. P.R. Schreiner, S.-J. Kim, H.F. Schaefer, and P.V.R. Schleyer J. Chem. Phys. 99 1993 3716 3720.
19. F.P. Fleming, A.G.H. Barbosa, and P.M. Esteves J. Phys. Chem. A 110 2006 11903 11905
20. N.B. Okulik, N.M. Peruchena, and A.H. Jubert J. Phys. Chem. A 110 2006 9974 9982
21. Z. Jin, B.J. Braams, and J.M. Bowman J. Phys. Chem. A 110 2006 1569 1574
22. L.-H.X. Xu, and J.T. Hougen J. Mol. Spectrosc. 173 1995 540 551
23. M. Kolbuszewski, and P.R. Bunker J. Chem. Phys. 105 1996 3649 3653
24. P.R. Bunker J. Mol. Spectrosc. 176 1996 297 304
25. A.L.L. East, M. Kolbuszewski, and P.R. Bunker J. Phys. Chem. A 101 1997 6746 6752
26. A.L.L. East, and P.R. Bunker J. Mol. Spectrosc. 183 1997 157 162
27. P.R. Bunker, B. Ostojic, and S. Yurchenko J. Mol. Struct. 695 2004 253 261
28. X.G. Wang, and T. Carrington Jr. J. Chem. Phys. 129 2008 234102
29. A. Petit, and A.B. McCoy J. Phys. Chem. A 113 2009 12706 12714
30. J.B. Anderson J. Chem. Phys. 63 1975 1499 1503
31. J.B. Anderson J. Chem. Phys. 65 1976 4121 4127
32. A.B. McCoy Int. Rev. Phys. Chem. 25 2006 77 108
33. C.E. Hinkle, and A.B. McCoy J. Phys. Chem. A 113 2009 4587 4597
34. M.A. Suhm, and R.O. Watts Phys. Rep. 204 1991 293 329
35. M. Caffarel, P. Claverie, C. Mijoule, J. Andzelm, and D.R. Salahub J. Chem. Phys. 90 1989 990 1002
36. C.E. Hinkle, and A.B. McCoy J. Phys. Chem. A 112 2008 2058 2064
37. C. Eckart Phys. Rev. 47 1935 552 558
38. J.D. Louck, and H.W. Galbraith Rev. Mod. Phys. 48 1976 69 106
39. T. Guasco, M.A. Johnson, A.B. McCoy, J. Phys. Chem. A, in press. doi:10.1021/jp109999b.
40. R.J. Bell, and P. Dean Faraday Discuss. Chem. Soc. 50 1970 55 61
41. A.B. McCoy, and E.L. Sibert J. Chem. Phys. 95 1991 3476 3487
42. X. Huang, S. Carter, and J.M. Bowman J. Chem. Phys. 118 2003 5431 5441