Potential energy surface and MULTIMODE vibrational analysis of C 2H3+

Journal of Chemical Physics

Volumn 125, Issue 22, 2006, Pages

  Sharma, Amit R ^a   Wu, Jiayan ^b   Braams, Bastiaan J ^b   Carter, Stuart ^c   Schneider, Ralf ^a   Shepler, Ben ^d   Bowman, Joel M ^b  

^a MAX PLANCK INSTITUT FÜR PLASMAPHYSIK   (Germany)

^b EMORY UNIVERSITY   (United States)

^c UNIVERSITY OF READING   (United Kingdom)

^d NONE

Author keywords

[No Author keywords available]

Indexed keywords

CODES (SYMBOLS); CORRELATION METHODS; ELECTRONIC PROPERTIES; FUNCTION EVALUATION; POTENTIAL ENERGY; VIBRATION MEASUREMENT;

DIFFUSE FUNCTIONS; ELECTRONIC ENERGIES; MULTIMODE VIBRATIONAL ANALYSIS; POTENTIAL ENERGY SURFACE;

CARBON INORGANIC COMPOUNDS;

EID: 33845534750     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2402169     Document Type: Article

References (54)

1. R. K. Janev and D. Reiter, Phys. Plasmas 9, 4071 (2002).
2. R. K. Janev and D. Reiter, Contrib. Plasma Phys. 43, 401 (2003).
3. R. K. Janev and D. Reiter, J. Nucl. Mater. 313-316, 1202 (2003).
4. R. K. Janev and D. Reiter, Phys. Plasmas 11, 780 (2004).
5. A. E. Glassgold, A. Omont, and M. Guelin, Astrophys. J. 396, 115 (1992).
6. D. Marx and M. Parrinello, Science 271, 179 (1996).
7. R. Lindh, B. O. Roos, and W. P. Kraemer, Chem. Phys. Lett. 139, 407 (1987).
8. C. Liang, T. P. Hamilton, and H. F. Schaefer III, J. Chem. Phys. 92, 3653 (1990).
9. B. Zurawski, R. Ahlrichs, and W. Kutzelnigg, Chem. Phys. Lett. 21, 309 (1973).
10. M. W. Crofton, M.-F. Jagod, B. D. Rehfuss, and T. Oka, J. Chem. Phys. 91, 5139 (1989).
11. C. M. Gabrys, D. Uy, M. F. Jagod, T. Oka, and T. Amano, J. Phys. Chem. 99, 15611 (1995).
12. L. Knoll, Z. Vager, and D. Marx, Phys. Rev. A 67, 022506 (2003).
13. Z. Vager, D. Zajfman, T. Graber, and E. P. Kanter, Phys. Rev. Lett. 71, 4319 (1993).
14. W. Klopper and W. Kutzelnigg, J. Phys. Chem. 94, 5625 (1990).
15. R. Lindh, J. E. Rice, and T. J. Lee, J. Chem. Phys. 94, 8008 (1991).
16. T. J. Lee and H. F. Schaefer III, J. Chem. Phys. 85, 3437 (1986).
17. G. P. Raine and H. F. Schaefer III, J. Chem. Phys. 81, 4034 (1984).
18. J. A. Pople, Chem. Phys. Lett. 137, 10 (1987).
19. L. A. Curtiss and J. A. Pople, J. Chem. Phys. 88, 7405 (1988).
20. E. P. Kanter, Z. Vager, G. Both, and D. Zajfman, J. Chem. Phys. 85, 7487 (1986).
21. J. S. Tse, D. D. Klug, and K. Laasonen, Phys. Rev. Lett. 74, 876 (1995).
22. S. Carter, J. M. Bowman, and L. B. Harding, Spectrochim. Acta, Part A 53, 1179 (1997).
23. S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107, 10458 (1997).
24. S. Carter and J. M. Bowman, J. Chem. Phys. 108, 4397 (1998).
25. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chem. Acc. 100, 191 (1998).
26. J. M. Bowman, K. Christoffel, and G. Weinberg, J. Mol. Struct.: THEOCHEM 462, 71 (1999).
27. J. M. Bowman, Acc. Chem. Res. 19, 202 (1986).
28. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Chem. Phys. 111, 1823 (1999).
29. S. Carter and J. M. Bowman, J. Phys. Chem. A 104, 2355 (2000).
30. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley-Interscience, New York, 1984).
31. A. Brown, B. J. Braams, A. Christoffel, Z. Jin, and J. M. Bowman, J. Chem. Phys. 119, 8790 (2003).
32. A. Brown, A. B. McCoy, B. J. Braams, Z. Jin, and J. M. Bowman, J. Chem. Phys. 121, 4105 (2004).
33. X. Huang, B. J. Braams, and J. M. Bowman, J. Phys. Chem. A 110, 445 (2006).
34. X. Huang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005).
35. X. Huang, B. J. Braams, S. Carter, and J. M. Bowman, J. Am. Chem. Soc. 126, 5042 (2004).
36. A. B. McCoy, B. J. Braams, A. Brown, X. Huang, X. Jin, and J. M. Bowman, J. Phys. Chem. A 108, 4991 (2004).
37. S. C. Park, B. J. Braams, and J. M. Bowman, J. Theor. Comput. Chem. 4, 163 (2005).
38. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993).
39. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 112, 3106 (2000).
40. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
41. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
42. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2006.1, a package of ab initio programs (2006); see http://www.molpro.net
43. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2006.1, a package of ab initio programs (2006); see http://www.molpro.net
44. H. Derksen and G. Kemper, Computational Invariant Theory (Springer, Berlin, 2002).
45. C. P. W. Bosma and J. Cannon, J. Symb. Comput. 24, 235 (1997).
46. J. M. Bowman, S. Carter, and X. Huang, Int. Rev. Phys. Chem. 0144-235X 10.1080/0144235031000124163 22, 533 (2003).
47. J. K. G. Watson, Mol. Phys. 15, 479 (1968).
48. J. K. G. Watson, Mol. Phys. 19, 465 (1970).
49. R. J. Whitehead and N. C. Handy, J. Mol. Spectrosc. 55, 356 (1975).
50. H. Meyer, Annu. Rev. Phys. Chem. 53, 141 (2002).
51. J. M. Bowman, J. Chem. Phys. 68, 608 (1978).
52. S. Carter and N. C. Handy, J. Chem. Phys. 113, 987 (2000).
53. R. Escribano and P. R. Bunker, J. Mol. Spectrosc. 122, 325 (1987).
54. W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980).